Back to Search
Molecule
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 Mass
- 581.67 g/mol
Identifiers
CAS Registry Number
3520-42-1
SMILES
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)[O-])c3ccc(N(CC)CC)cc3[o+]c2c1.[Na]
InChI Key
WZRAZHWOVXUHNF-UHFFFAOYSA-N
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);
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 581.67 g/mol | CAS Common Chemistry |
| 581.6680000000002 g/mol | RDKit | |
| 581.668 g/mol | RDKit | |
| 582.662 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sulforhodamine_B | CAS Common Chemistry |
| Canonical SMILES | [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 | CAS Common Chemistry |
| 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); | CAS Common Chemistry |
| InChI Key | InChIKey=WZRAZHWOVXUHNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sulforhodamine B | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 129.35 Ų | RDKit |
| LogP | 4.996500000000005 | RDKit |
| 4.9965 | RDKit | |
| 4.86 | chempirical lib | |
| Molar Refractivity | 154.21679999999972 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2963 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 581.1392125799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 581.67 g/mol. Edit any field — others recompute live.
