3-(ethylsulfanyl)benzoic acid

• ChemBase ID: 244971
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: C(=O)(c1cc(SCC)ccc1)O
• Canonical SMILES: CCSc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H10O2S/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
• InChIKey: MZRQSAWOIUBTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylsulfanyl)benzoic acid
• IUPAC Traditional name: 3-(ethylsulfanyl)benzoic acid
• Synonyms: 3-(ethylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD19666554
• PubChem SID: 164300881
• PubChem CID: 270872

CALCULATED PROPERTIES

• Acid pKa: 3.951781
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9562483
• LogD (pH = 7.4): -0.6739949
• Log P: 2.512076
• Molar Refractivity: 50.8709 cm^3
• Polarizability: 19.37746 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.037

Product Information

• Purity: 95%