5-{[(4-chlorophenyl)sulfanyl]methyl}furan-2-carboxylic acid

• ChemBase ID: 123079
• Molecular Formular: C12H9ClO3S
• Molecular Mass: 268.71606
• Monoisotopic Mass: 267.99609283
• SMILES: c1(oc(cc1)CSc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)SCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H9ClO3S/c13-8-1-4-10(5-2-8)17-7-9-3-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)
• InChIKey: IOKGMENCMIZSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-chlorophenyl)sulfanyl]methyl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-{[(4-chlorophenyl)sulfanyl]methyl}furan-2-carboxylic acid
• Synonyms: 5-(((4-chlorophenyl)thio)methyl)furan-2-carboxylic acid

Database IDs

• PubChem SID: 162217432
• PubChem CID: 2804168

CALCULATED PROPERTIES

• Acid pKa: 3.1149561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9513733
• LogD (pH = 7.4): -0.15111962
• Log P: 3.308126
• Molar Refractivity: 67.9621 cm^3
• Polarizability: 25.922667 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true