5-[(benzenesulfonyl)methyl]furan-2-carboxylic acid

• ChemBase ID: 123165
• Molecular Formular: C12H10O5S
• Molecular Mass: 266.2698
• Monoisotopic Mass: 266.02489442
• SMILES: S(=O)(=O)(Cc1oc(C(=O)O)cc1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(o1)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H10O5S/c13-12(14)11-7-6-9(17-11)8-18(15,16)10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
• InChIKey: JAYCQRGXFORAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(benzenesulfonyl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(benzenesulfonyl)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(phenylsulfonyl)methyl]-2-furoic acid; 5-((phenylsulfonyl)methyl)furan-2-carboxylic acid

Database IDs

• CAS Number: 92959-89-2
• MDL Number: MFCD06655559
• PubChem SID: 162217518
• PubChem CID: 4962124

CALCULATED PROPERTIES

• Acid pKa: 3.1139734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0296181
• LogD (pH = 7.4): -2.1313448
• Log P: 1.3280474
• Molar Refractivity: 63.7022 cm^3
• Polarizability: 25.193104 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 0.988

Product Information

• Purity: 95%