4-amino-3-sulfanylbenzoic acid hydrochloride

• ChemBase ID: 240417
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: C(=O)(c1cc(c(cc1)N)S)O.Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)S)N.Cl
• InChI: InChI=1S/C7H7NO2S.ClH/c8-5-2-1-4(7(9)10)3-6(5)11;/h1-3,11H,8H2,(H,9,10);1H
• InChIKey: JDKUQNGATAJKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14584982
• PubChem SID: 164296327
• PubChem CID: 53416588

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

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.419

Product Information

• Purity: 95%