3-amino-4-sulfanylbenzene-1-sulfonamide

• ChemBase ID: 264212
• Molecular Formular: C6H8N2O2S2
• Molecular Mass: 204.26992
• Monoisotopic Mass: 204.00271951
• SMILES: S(=O)(=O)(c1cc(c(cc1)S)N)N
• Canonical SMILES: Sc1ccc(cc1N)S(=O)(=O)N
• InChI: InChI=1S/C6H8N2O2S2/c7-5-3-4(12(8,9)10)1-2-6(5)11/h1-3,11H,7H2,(H2,8,9,10)
• InChIKey: DJGRGJCBWPRBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-sulfanylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-sulfanylbenzenesulfonamide
• Synonyms: 3-amino-4-sulfanylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11635107
• PubChem SID: 164320122
• PubChem CID: 43298928

CALCULATED PROPERTIES

• Acid pKa: 5.4806437
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.44471627
• LogD (pH = 7.4): -1.4653736
• Log P: -0.1564422
• Molar Refractivity: 50.9261 cm^3
• Polarizability: 19.831749 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): -0.127

Product Information

• Purity: 95%