5-amino-2-[(4-amino-2-sulfophenyl)sulfanyl]benzene-1-sulfonic acid

• ChemBase ID: 108899
• Molecular Formular: C12H12N2O6S3
• Molecular Mass: 376.42848
• Monoisotopic Mass: 375.98574911
• SMILES: Nc1ccc(Sc2ccc(N)cc2S(=O)(=O)O)c(c1)S(=O)(=O)O
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)O)Sc1ccc(cc1S(=O)(=O)O)N
• InChI: InChI=1S/C12H12N2O6S3/c13-7-1-3-9(11(5-7)22(15,16)17)21-10-4-2-8(14)6-12(10)23(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)
• InChIKey: CHBFUBKXMBQCKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-[(4-amino-2-sulfophenyl)sulfanyl]benzene-1-sulfonic acid
• IUPAC Traditional name: 5-amino-2-[(4-amino-2-sulfophenyl)sulfanyl]benzenesulfonic acid
• Synonyms: 2,2'-THIOBIS(5-AMINOBENZENESULFONIC ACID)

Database IDs

• CAS Number: 118-86-5
• PubChem SID: 162094918
• PubChem CID: 67053

CALCULATED PROPERTIES

• Acid pKa: -3.8808475
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -3.5939415
• LogD (pH = 7.4): -3.8822458
• Log P: 0.42164183
• Molar Refractivity: 89.3879 cm^3
• Polarizability: 34.58455 Å^3
• Polar Surface Area: 160.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true