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Sulforhodamine B
CAS: 3520-42-1 | C27H30N2NaO7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3520-42-1
Molecular Formula:
C27H30N2NaO7S2
Molecular Weight:
581.6680000000002 g/mol
Names and Synonyms:
Sulforhodamine B
Synonym
Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, inner salt, sodium salt (1:1)
Synonym
C.I. Acid Red 52
Synonym
Ammonium, [6-(diethylamino)-9-(2,4-disulfophenyl)-3H-xanthen-3-ylidene]diethyl-, hydroxide, inner salt, sodium salt
Synonym
Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, hydroxide, inner salt, sodium salt
Synonym
Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, inner salt, sodium salt
Synonym
C.I. 45100
Synonym
Acid Leather Red KB
Synonym
Acid Red XB
Synonym
Acid Rhodamine B
Synonym
Aizen Food Red No. 106
Synonym
Amacid Rhodamine B
Synonym
Brilliant Acid Rhodamine B
Synonym
Brilliant Superlan Rhodamine B
Synonym
Brilliant Superlan Rhodamine 2B
Synonym
Erio Acid Red XB
Synonym
Fenazo Pink XXB
Synonym
Kiton Rhodamine B
Synonym
Lissamine Rhodamine B
Synonym
Pontacyl Brilliant Pink
Synonym
Solar Rhodamine B
Synonym
Xylene Red B
Synonym
Acid Red 52
Synonym
Sulforhodamine B
Synonym
Amido Rhodamine B
Synonym
Food Red 106
Synonym
Red no. 106
Synonym
Kayaku Acid Rhodamine BH
Synonym
Kiton Red 620
Synonym
Japan Red 106
Synonym
Japan Red No. 106
Synonym
Kayacyl Rhodamine FB
Synonym
Kayaku Acid Rhodamine FB
Synonym
Orient Water Red 27
Synonym
Sulforhodamin B
Synonym
Duramine Rhodamine B
Synonym
Sulfacid Brilliant Pink 3B
Synonym
Phloxine rhodamine
Synonym
Japan Food Red No. 106
Synonym
KR 620
Synonym
Lissamine Rhodamine B 200
Synonym
Kiton Red S
Synonym
Sandolan Rhodamine E-B
Synonym
Sulfacid Brilliant Pink 3B 1150
Synonym
Kyton Red
Synonym
Food Red No. 106
Synonym
Food Color Red No. 106
Synonym
Neolan Red E-XB
Synonym
Rhodamine 200S
Synonym
Acid Red B-SF
Synonym
Daiwa IJ Red 207H
Synonym
Duasyn Acid Rhodamine B 01
Synonym
Pro-Jet Red OAM
Synonym
Sandolan Rhodamine E-B 400
Synonym
Rakuto Acid Rhodamine
Synonym
San-Ei Acid Red
Synonym
Colocid Rhodamine BH
Synonym
Best Acid Rhodamine FB
Synonym
Covasol Red W 4002
Synonym
Dyacid Red 4B
Synonym
Nylosan Rhodamine B
Synonym
Kemacid Rhodamine B
Synonym
Triacid Rhodamine B
Synonym
Vicoacid Red 52Y
Synonym
Acid Rose B
Synonym
Indacid Rhodamine B
Synonym
Acid Rhodamine
Synonym
Simacid Red 23011
Synonym
Pacid Rhodamine B
Synonym
Dycosacid Rhodamine B
Synonym
Rhodamine B
Synonym
Hispacid Brilliant Pink B
Synonym
Dinacid Rhodamine B
Synonym
Colocid Rhodamine B
Synonym
Rhodamine Acid
Synonym
Ravi Acid Rhodamine B
Synonym
Conacid Red EB
Synonym
Colocid Rhodamine BN
Synonym
Libacid Rhodamine LB
Synonym
Daiwa Red 106WB
Synonym
Sanolin Rhodamine B
Synonym
Vibracolor Red ARE 52
Synonym
Acid Rose Red B
Synonym
AR 52
Synonym
Rhodamine B 200
Synonym
Identifiers:
SMILES:
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)[O-])c3ccc(N(CC)CC)cc3[o+]c2c1.[Na]
InChI:
InChI=1S/C27H30N2O7S2.Na/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35;/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 581.6680000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 581.1392125799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 39 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 7 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 9 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 129.35 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.996500000000005 | RDKit |
| molecular_mass | 581.67 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sulforhodamine_B None | Legacy Database |
| cas-canonical-smile | [Na].O=S(=O)([O-])C=1C=C(C=CC1C=2C=3C=CC(=CC3[O+]=C4C=C(C=CC42)N(CC)CC)N(CC)CC)S(=O)(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C27H30N2O7S2.Na/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35;/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35); None | Legacy Database |
| cas-inchi-key | InChIKey=WZRAZHWOVXUHNF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Sulforhodamine B None | Legacy Database |
| wikipedia-name | Sulforhodamine B None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 154.21679999999972 | RDKit |