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Molecule
2,2′-Benzidinedisulfonic Acid
CAS: 117-61-3 · C12H12N2O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117-61-3
- Molecular Formula
- C12H12N2O6S2
- Molecular Mass
- 344.37 g/mol
Identifiers
CAS Registry Number
117-61-3
SMILES
Nc1ccc(-c2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChI Key
MBJAPGAZEWPEFB-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)
Names and Synonyms
- 2,2′-Benzidinedisulfonic Acid Systematic Name
- [1,1′-Biphenyl]-2,2′-disulfonic acid, 4,4′-diamino- Synonym
- 2,2′-Biphenyldisulfonic acid, 4,4′-diamino- Synonym
- 4,4′-Diamino[1,1′-biphenyl]-2,2′-disulfonic acid Synonym
- 2,2′-Disulfobenzidine Synonym
- 2,2′-Benzidinedisulfonic acid Synonym
- 6,6′-Bimetanilic acid Synonym
- 4,4′-Diaminobiphenyl-2,2′-disulfonic acid Synonym
- 4,4′-Diaminodiphenyl-2,2′-disulfonic acid Synonym
- 2,2′-Disulfo-4,4′-diaminobiphenyl Synonym
- NSC 3763 Synonym
- 4,4′-Diaminobiphenyl-2,2′-bis(sulfonic acid) Synonym
- 4,4′-Benzidine-2,2′-disulfonic acid Synonym
- 4,4′-Diamino-[1,1′-biphenyl]-2,2′-disulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.37 g/mol | CAS Common Chemistry |
| 344.356 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C=1C=C(N)C=CC1C2=CC=C(N)C=C2S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=MBJAPGAZEWPEFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2,2′-Benzidinedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 160.78 Ų | RDKit |
| LogP | 1.0114000000000003 | RDKit |
| 1.0114 | RDKit | |
| 1.04 | chempirical lib | |
| Molar Refractivity | 80.33200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 344.0136781039999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
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MW = 344.37 g/mol. Edit any field — others recompute live.
