2-chloro-4-sulfanylbenzoic acid

• ChemBase ID: 285142
• Molecular Formular: C7H5ClO2S
• Molecular Mass: 188.6314
• Monoisotopic Mass: 187.96987808
• SMILES: c1(c(cc(cc1)S)Cl)C(=O)O
• Canonical SMILES: Sc1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C7H5ClO2S/c8-6-3-4(11)1-2-5(6)7(9)10/h1-3,11H,(H,9,10)
• InChIKey: YOYXYAGSKKRITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-sulfanylbenzoic acid
• IUPAC Traditional name: 2-chloro-4-sulfanylbenzoic acid
• Synonyms: 2-chloro-4-sulfanylbenzoic acid

Database IDs

• MDL Number: MFCD17256626
• PubChem SID: 180670673
• PubChem CID: 11446807

CALCULATED PROPERTIES

• Acid pKa: 3.1261108
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.29605564
• LogD (pH = 7.4): -2.367914
• Log P: 2.3280807
• Molar Refractivity: 46.1288 cm^3
• Polarizability: 17.640562 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.629

Product Information

• Purity: 95%