5-amino-2-[3-(4-amino-2-sulfophenyl)propa-1,2-dien-1-yl]benzene-1-sulfonic acid

• ChemBase ID: 179991
• Molecular Formular: C15H14N2O6S2
• Molecular Mass: 382.41146
• Monoisotopic Mass: 382.02932818
• SMILES: c1c(c(ccc1N)C=C=Cc1c(cc(cc1)N)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)O)C=C=Cc1ccc(cc1S(=O)(=O)O)N
• InChI: InChI=1S/C15H14N2O6S2/c16-12-6-4-10(14(8-12)24(18,19)20)2-1-3-11-5-7-13(17)9-15(11)25(21,22)23/h2-9H,16-17H2,(H,18,19,20)(H,21,22,23)
• InChIKey: OCSFONYJMBEQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-[3-(4-amino-2-sulfophenyl)propa-1,2-dien-1-yl]benzene-1-sulfonic acid
• IUPAC Traditional name: 5-amino-2-[3-(4-amino-2-sulfophenyl)propa-1,2-dien-1-yl]benzenesulfonic acid
• Synonyms: 4,4-Diamino stiben-2,2-disulfonic acid

Database IDs

• CAS Number: 93981-21-2
• PubChem SID: 164235901
• PubChem CID: 26343937

CALCULATED PROPERTIES

• Acid pKa: -3.7817452
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -3.0902364
• LogD (pH = 7.4): -3.4920716
• Log P: 0.81012505
• Molar Refractivity: 96.4403 cm^3
• Polarizability: 36.34935 Å^3
• Polar Surface Area: 160.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true