4-amino-3-sulfanylbenzoic acid

• ChemBase ID: 122712
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: C(=O)(c1cc(c(cc1)N)S)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)S)N
• InChI: InChI=1S/C7H7NO2S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-3,11H,8H2,(H,9,10)
• InChIKey: MHIJDDIBBUUVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-sulfanylbenzoic acid
• IUPAC Traditional name: 4-amino-3-sulfanylbenzoic acid
• Synonyms: 4-amino-3-mercaptobenzoic acid

Database IDs

• PubChem SID: 162217065
• PubChem CID: 598058

CALCULATED PROPERTIES

• Acid pKa: 4.6481566
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.09680543
• LogD (pH = 7.4): -2.582769
• Log P: 0.7449436
• Molar Refractivity: 46.0244 cm^3
• Polarizability: 16.856047 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true