3-(chlorosulfonyl)-4-fluorobenzoic acid

• ChemBase ID: 97821
• Molecular Formular: C7H4ClFO4S
• Molecular Mass: 238.6206632
• Monoisotopic Mass: 237.95028551
• SMILES: OC(=O)c1cc(c(cc1)F)S(=O)(=O)Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)Cl)F
• InChI: InChI=1S/C7H4ClFO4S/c8-14(12,13)6-3-4(7(10)11)1-2-5(6)9/h1-3H,(H,10,11)
• InChIKey: LZGZJLJZSAGDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)-4-fluorobenzoic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-4-fluorobenzoic acid
• Synonyms: 5-Carboxy-2-fluorobenzenesulphonyl chloride; 3-(Chlorosulphonyl)-4-fluorobenzoic acid; 3-(chlorosulfonyl)-4-fluorobenzoic acid; 3-Chlorosulfonyl-4-fluoro-benzoic acid

Database IDs

• CAS Number: 2267-40-5
• MDL Number: MFCD03030336
• PubChem SID: 162084360
• PubChem CID: 3929891

CALCULATED PROPERTIES

• Acid pKa: 3.9061635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12007868
• LogD (pH = 7.4): -1.4905623
• Log P: 1.7198337
• Molar Refractivity: 47.7248 cm^3
• Polarizability: 18.73363 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 0.154

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 95%; 98%