5-[(4-methoxybenzenesulfinyl)methyl]furan-2-carboxylic acid

• ChemBase ID: 34998
• Molecular Formular: C13H12O5S
• Molecular Mass: 280.29638
• Monoisotopic Mass: 280.04054448
• SMILES: c1(oc(CS(=O)c2ccc(cc2)OC)cc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)S(=O)Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H12O5S/c1-17-9-2-5-11(6-3-9)19(16)8-10-4-7-12(18-10)13(14)15/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: SBXGFFXICGTDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methoxybenzenesulfinyl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(4-methoxybenzenesulfinyl)methyl]furan-2-carboxylic acid
• Synonyms: 5-{[(4-Methoxyphenyl)sulfinyl]methyl}-2-furoic acid

Database IDs

• MDL Number: MFCD12027191
• PubChem SID: 160998305
• PubChem CID: 20967192

CALCULATED PROPERTIES

• Acid pKa: 3.1155086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2927574
• LogD (pH = 7.4): -2.395681
• Log P: 1.0634822
• Molar Refractivity: 71.1026 cm^3
• Polarizability: 27.149162 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false