2-chloro-5-(chlorosulfonyl)-3-fluorobenzoic acid

• ChemBase ID: 239143
• Molecular Formular: C7H3Cl2FO4S
• Molecular Mass: 273.0657232
• Monoisotopic Mass: 271.91131316
• SMILES: S(=O)(=O)(c1cc(c(c(c1)F)Cl)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(cc(c1Cl)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3Cl2FO4S/c8-6-4(7(11)12)1-3(2-5(6)10)15(9,13)14/h1-2H,(H,11,12)
• InChIKey: BRTMUPFAXVMUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(chlorosulfonyl)-3-fluorobenzoic acid
• IUPAC Traditional name: 2-chloro-5-(chlorosulfonyl)-3-fluorobenzoic acid
• Synonyms: 2-chloro-5-(chlorosulfonyl)-3-fluorobenzoic acid

Database IDs

• MDL Number: MFCD16817592
• PubChem SID: 164295053
• PubChem CID: 50998478

CALCULATED PROPERTIES

• Acid pKa: 2.4548192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5985352
• LogD (pH = 7.4): -1.1892312
• Log P: 2.3238783
• Molar Refractivity: 52.5296 cm^3
• Polarizability: 20.779963 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.301

Product Information

• Purity: 95%