5-chloro-2-(ethylsulfanyl)benzoic acid

• ChemBase ID: 236181
• Molecular Formular: C9H9ClO2S
• Molecular Mass: 216.68456
• Monoisotopic Mass: 216.00117821
• SMILES: c1(C(=O)O)c(ccc(c1)Cl)SCC
• Canonical SMILES: CCSc1ccc(cc1C(=O)O)Cl
• InChI: InChI=1S/C9H9ClO2S/c1-2-13-8-4-3-6(10)5-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: AOUUCNTYVWAIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(ethylsulfanyl)benzoic acid
• IUPAC Traditional name: 5-chloro-2-(ethylsulfanyl)benzoic acid
• Synonyms: 5-chloro-2-(ethylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD16059694
• PubChem SID: 164292091
• PubChem CID: 61610044

CALCULATED PROPERTIES

• Acid pKa: 3.2311718
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86816037
• LogD (pH = 7.4): -0.3236747
• Log P: 3.1161206
• Molar Refractivity: 55.6757 cm^3
• Polarizability: 21.28298 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 3.154

Product Information

• Purity: 95%