3-[(cyclohexylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid

• ChemBase ID: 232133
• Molecular Formular: C16H18O3S
• Molecular Mass: 290.37732
• Monoisotopic Mass: 290.09766544
• SMILES: c1(c(oc2c1cccc2)C(=O)O)CSC1CCCCC1
• Canonical SMILES: OC(=O)c1oc2c(c1CSC1CCCCC1)cccc2
• InChI: InChI=1S/C16H18O3S/c17-16(18)15-13(10-20-11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-15/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,18)
• InChIKey: QMCFJKXBRHJGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclohexylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-[(cyclohexylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
• Synonyms: 3-Cyclohexylsulfanylmethyl-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD03986074
• PubChem SID: 164288043
• PubChem CID: 2478636

CALCULATED PROPERTIES

• Acid pKa: 3.070135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7744455
• LogD (pH = 7.4): 0.70704645
• Log P: 4.1726966
• Molar Refractivity: 80.6409 cm^3
• Polarizability: 32.263905 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 4.884

Product Information

• Purity: 95%