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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
Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, inner salt, sodium salt (1:1)
C.I. Acid Red 52
Ammonium, [6-(diethylamino)-9-(2,4-disulfophenyl)-3H-xanthen-3-ylidene]diethyl-, hydroxide, inner salt, sodium salt
Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, hydroxide, inner salt, sodium salt
Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, inner salt, sodium salt
C.I. 45100
Acid Leather Red KB
Acid Red XB
Acid Rhodamine B
Aizen Food Red No. 106
Amacid Rhodamine B
Brilliant Acid Rhodamine B
Brilliant Superlan Rhodamine B
Brilliant Superlan Rhodamine 2B
Erio Acid Red XB
Fenazo Pink XXB
Kiton Rhodamine B
Lissamine Rhodamine B
Pontacyl Brilliant Pink
Solar Rhodamine B
Xylene Red B
Acid Red 52
Sulforhodamine B
Amido Rhodamine B
Food Red 106
Red no. 106
Kayaku Acid Rhodamine BH
Kiton Red 620
Japan Red 106
Japan Red No. 106
Kayacyl Rhodamine FB
Kayaku Acid Rhodamine FB
Orient Water Red 27
Sulforhodamin B
Duramine Rhodamine B
Sulfacid Brilliant Pink 3B
Phloxine rhodamine
Japan Food Red No. 106
KR 620
Lissamine Rhodamine B 200
Kiton Red S
Sandolan Rhodamine E-B
Sulfacid Brilliant Pink 3B 1150
Kyton Red
Food Red No. 106
Food Color Red No. 106
Neolan Red E-XB
Rhodamine 200S
Acid Red B-SF
Daiwa IJ Red 207H
Duasyn Acid Rhodamine B 01
Pro-Jet Red OAM
Sandolan Rhodamine E-B 400
Rakuto Acid Rhodamine
San-Ei Acid Red
Colocid Rhodamine BH
Best Acid Rhodamine FB
Covasol Red W 4002
Dyacid Red 4B
Nylosan Rhodamine B
Kemacid Rhodamine B
Triacid Rhodamine B
Vicoacid Red 52Y
Acid Rose B
Indacid Rhodamine B
Acid Rhodamine
Simacid Red 23011
Pacid Rhodamine B
Dycosacid Rhodamine B
Rhodamine B
Hispacid Brilliant Pink B
Dinacid Rhodamine B
Colocid Rhodamine B
Rhodamine Acid
Ravi Acid Rhodamine B
Conacid Red EB
Colocid Rhodamine BN
Libacid Rhodamine LB
Daiwa Red 106WB
Sanolin Rhodamine B
Vibracolor Red ARE 52
Acid Rose Red B
AR 52
Rhodamine B 200
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 |
