5-(ethanesulfonyl)-2-fluorobenzoic acid

• ChemBase ID: 273575
• Molecular Formular: C9H9FO4S
• Molecular Mass: 232.2287632
• Monoisotopic Mass: 232.02055799
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)F)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C9H9FO4S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: PEGYNVXLVMKJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethanesulfonyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 5-(ethanesulfonyl)-2-fluorobenzoic acid
• Synonyms: 5-(ethanesulfonyl)-2-fluorobenzoic acid

Database IDs

• MDL Number: MFCD11179894
• PubChem SID: 164329485
• PubChem CID: 21100299

CALCULATED PROPERTIES

• Acid pKa: 2.9885256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3501861
• LogD (pH = 7.4): -2.3531017
• Log P: 1.1228364
• Molar Refractivity: 52.1998 cm^3
• Polarizability: 20.337467 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.999

Product Information

• Purity: 95%