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Molecule
4,4′-Diamino-2,2′-Stilbenedisulfonic Acid
CAS: 81-11-8 · C14H14N2O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81-11-8
- Molecular Formula
- C14H14N2O6S2
- Molecular Mass
- 370.41 g/mol
Identifiers
CAS Registry Number
81-11-8
SMILES
Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChI Key
REJHVSOVQBJEBF-UHFFFAOYSA-N
InChI
InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)
Names and Synonyms
- 4,4′-Diamino-2,2′-Stilbenedisulfonic Acid Synonym
- Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-amino- Synonym
- 2,2′-Stilbenedisulfonic acid, 4,4′-diamino- Synonym
- 2,2′-(1,2-Ethenediyl)bis[5-aminobenzenesulfonic acid] Synonym
- Amsonic acid Synonym
- DASD Synonym
- p,p′-Diaminodiphenylethylene-o,o′-disulfonic acid Synonym
- Flavonic acid Synonym
- 4,4′-Diamino-2,2′-stilbenedisulfonic acid Synonym
- p,p′-Diaminostilbene-o,o′-disulfonic acid Synonym
- 2,2′-Disulfo-4,4′-stilbenediamine Synonym
- Diaminostilbenedisulfonic acid Synonym
- DAS Synonym
- NSC 163 Synonym
- DSD acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.41 g/mol | CAS Common Chemistry |
| 370.4080000000001 g/mol | RDKit | |
| 370.408 g/mol | RDKit | |
| 370.394 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4,4%E2%80%B2-Diamino-2,2%E2%80%B2-stilbenedisulfonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C1=CC(N)=CC=C1C=CC2=CC=C(N)C=C2S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=REJHVSOVQBJEBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Diaminostilbenedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 160.78 Ų | RDKit |
| LogP | 1.5148000000000008 | RDKit |
| 1.5148 | RDKit | |
| 1.46 | chempirical lib | |
| Molar Refractivity | 90.26600000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 370.0293281679999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 370.41 g/mol. Edit any field — others recompute live.
