3-chloro-4-sulfanylbenzoic acid

• ChemBase ID: 267395
• Molecular Formular: C7H5ClO2S
• Molecular Mass: 188.6314
• Monoisotopic Mass: 187.96987808
• SMILES: C(=O)(c1cc(c(cc1)S)Cl)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)Cl)S
• InChI: InChI=1S/C7H5ClO2S/c8-5-3-4(7(9)10)1-2-6(5)11/h1-3,11H,(H,9,10)
• InChIKey: LTXNOYLJVALMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-sulfanylbenzoic acid
• IUPAC Traditional name: 3-chloro-4-sulfanylbenzoic acid
• Synonyms: 3-chloro-4-sulfanylbenzoic acid

Database IDs

• MDL Number: MFCD16547565
• PubChem SID: 164323305
• PubChem CID: 47003010

CALCULATED PROPERTIES

• Acid pKa: 3.9419968
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.47754052
• LogD (pH = 7.4): -1.9333795
• Log P: 2.3280807
• Molar Refractivity: 46.1288 cm^3
• Polarizability: 17.634312 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.229

Product Information

• Purity: 95%