4-(propylsulfanyl)benzoic acid

• ChemBase ID: 279134
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C(=O)(c1ccc(SCCC)cc1)O
• Canonical SMILES: CCCSc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H12O2S/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: BKWLRLMBMBHNJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propylsulfanyl)benzoic acid
• IUPAC Traditional name: 4-(propylsulfanyl)benzoic acid
• Synonyms: 4-(propylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD09737860
• PubChem SID: 164335044
• PubChem CID: 16791068

CALCULATED PROPERTIES

• Acid pKa: 4.1022143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6229687
• LogD (pH = 7.4): -0.06294746
• Log P: 3.0345984
• Molar Refractivity: 55.3949 cm^3
• Polarizability: 21.218225 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.566

Product Information

• Purity: 95%