3,4-diaminobenzene-1-sulfonic acid

• ChemBase ID: 112159
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: Nc1c(N)cc(cc1)S(=O)(=O)O
• Canonical SMILES: Nc1ccc(cc1N)S(=O)(=O)O
• InChI: InChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)
• InChIKey: FKSRSWQTEJTBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diaminobenzene-1-sulfonic acid
• IUPAC Traditional name: 3,4-diaminobenzenesulfonic acid
• Synonyms: DI-n-BUTYL SEBACATE

Database IDs

• CAS Number: 7474-78-4
• PubChem SID: 162097490
• PubChem CID: 81986

CALCULATED PROPERTIES

• Acid pKa: -4.504836
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6313865
• LogD (pH = 7.4): -2.8758695
• Log P: -0.7366804
• Molar Refractivity: 46.0813 cm^3
• Polarizability: 17.290384 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: VS1150000

DETAILS

MP Biomedicals - 05222775

MP Biomedicals Rare Chemical collection