4-(chlorosulfonyl)-2-fluorobenzoic acid

• ChemBase ID: 283419
• Molecular Formular: C7H4ClFO4S
• Molecular Mass: 238.6206632
• Monoisotopic Mass: 237.95028551
• SMILES: S(=O)(=O)(c1cc(c(C(=O)O)cc1)F)Cl
• Canonical SMILES: OC(=O)c1ccc(cc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4ClFO4S/c8-14(12,13)4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
• InChIKey: LBEVLPITHCKEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorosulfonyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 4-(chlorosulfonyl)-2-fluorobenzoic acid
• Synonyms: 4-(chlorosulfonyl)-2-fluorobenzoic acid

Database IDs

• MDL Number: MFCD20502008
• PubChem SID: 180668950
• PubChem CID: 54595771

CALCULATED PROPERTIES

• Acid pKa: 2.6946635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0110946
• LogD (pH = 7.4): -1.7815999
• Log P: 1.7198337
• Molar Refractivity: 47.7248 cm^3
• Polarizability: 18.734571 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -0.206

Product Information

• Purity: 95%