5-chloro-2-sulfanylbenzoic acid

• ChemBase ID: 242189
• Molecular Formular: C7H5ClO2S
• Molecular Mass: 188.6314
• Monoisotopic Mass: 187.96987808
• SMILES: c1(C(=O)O)c(ccc(c1)Cl)S
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)S
• InChI: InChI=1S/C7H5ClO2S/c8-4-1-2-6(11)5(3-4)7(9)10/h1-3,11H,(H,9,10)
• InChIKey: BRJPZCDOLGSYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-sulfanylbenzoic acid
• IUPAC Traditional name: 5-chloro-2-sulfanylbenzoic acid
• Synonyms: 5-chloro-2-sulfanylbenzoic acid

Database IDs

• MDL Number: MFCD07368340
• PubChem SID: 164298099
• PubChem CID: 15557787

CALCULATED PROPERTIES

• Acid pKa: 3.1488454
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.27836975
• LogD (pH = 7.4): -2.3518567
• Log P: 2.3280807
• Molar Refractivity: 46.1288 cm^3
• Polarizability: 17.62329 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.229

Product Information

• Purity: 95%