3-(4-fluorobenzenesulfonyl)-2-methylpropanoic acid

• ChemBase ID: 237206
• Molecular Formular: C10H11FO4S
• Molecular Mass: 246.2553432
• Monoisotopic Mass: 246.03620805
• SMILES: S(=O)(=O)(CC(C(=O)O)C)c1ccc(cc1)F
• Canonical SMILES: CC(C(=O)O)CS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C10H11FO4S/c1-7(10(12)13)6-16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: KZZZLACPRLEARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorobenzenesulfonyl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(4-fluorobenzenesulfonyl)-2-methylpropanoic acid
• Synonyms: 3-[(4-fluorobenzene)sulfonyl]-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD10024397
• PubChem SID: 164293116
• PubChem CID: 43538267

CALCULATED PROPERTIES

• Acid pKa: 3.2539308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8600535
• LogD (pH = 7.4): -2.0690305
• Log P: 1.3664278
• Molar Refractivity: 55.5535 cm^3
• Polarizability: 22.17454 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.033

Product Information

• Purity: 95%