5-[(2-chlorophenyl)methanesulfonylmethyl]furan-2-carboxylic acid

• ChemBase ID: 35644
• Molecular Formular: C13H11ClO5S
• Molecular Mass: 314.74144
• Monoisotopic Mass: 314.00157213
• SMILES: S(=O)(=O)(Cc1oc(C(=O)O)cc1)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CS(=O)(=O)Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H11ClO5S/c14-11-4-2-1-3-9(11)7-20(17,18)8-10-5-6-12(19-10)13(15)16/h1-6H,7-8H2,(H,15,16)
• InChIKey: QMXJMLPXSYQTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chlorophenyl)methanesulfonylmethyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(2-chlorophenyl)methanesulfonylmethyl]furan-2-carboxylic acid
• Synonyms: 5-{[(2-Chlorobenzyl)sulfonyl]methyl}-2-furoic acid

Database IDs

• MDL Number: MFCD03834539
• PubChem SID: 160998951
• PubChem CID: 4516597

CALCULATED PROPERTIES

• Acid pKa: 3.1140141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6633995
• LogD (pH = 7.4): -1.7651578
• Log P: 1.6942283
• Molar Refractivity: 73.508 cm^3
• Polarizability: 28.993132 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false