3-{[4-(propan-2-yl)benzenesulfonyl]methyl}furan-2-carboxylic acid

• ChemBase ID: 281406
• Molecular Formular: C15H16O5S
• Molecular Mass: 308.34954
• Monoisotopic Mass: 308.07184461
• SMILES: S(=O)(=O)(Cc1c(C(=O)O)occ1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)Cc1ccoc1C(=O)O)C
• InChI: InChI=1S/C15H16O5S/c1-10(2)11-3-5-13(6-4-11)21(18,19)9-12-7-8-20-14(12)15(16)17/h3-8,10H,9H2,1-2H3,(H,16,17)
• InChIKey: PIGWWANWXJCAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(propan-2-yl)benzenesulfonyl]methyl}furan-2-carboxylic acid
• IUPAC Traditional name: 3-[(4-isopropylbenzenesulfonyl)methyl]furan-2-carboxylic acid
• Synonyms: 3-({[4-(propan-2-yl)benzene]sulfonyl}methyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD13467233
• PubChem SID: 180666937
• PubChem CID: 43153119

CALCULATED PROPERTIES

• Acid pKa: 3.083989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26760063
• LogD (pH = 7.4): -0.8106755
• Log P: 2.6530554
• Molar Refractivity: 78.4291 cm^3
• Polarizability: 30.6005 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.115

Product Information

• Purity: 95%