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

• ChemBase ID: 94263
• Molecular Formular: C7H3Cl2FO4S
• Molecular Mass: 273.0657232
• Monoisotopic Mass: 271.91131316
• SMILES: OC(=O)c1cc(c(cc1F)Cl)S(=O)(=O)Cl
• Canonical SMILES: OC(=O)c1cc(c(cc1F)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3Cl2FO4S/c8-4-2-5(10)3(7(11)12)1-6(4)15(9,13)14/h1-2H,(H,11,12)
• InChIKey: YMIBTQKARVYVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(chlorosulfonyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 4-chloro-5-(chlorosulfonyl)-2-fluorobenzoic acid
• Synonyms: 4-chloro-5-(chlorosulfonyl)-2-fluorobenzoic acid; 4-Chloro-5-chlorosulphonyl-2-fluorobenzoic acid

Database IDs

• CAS Number: 56447-54-2
• MDL Number: MFCD06658273
• PubChem SID: 162080918
• PubChem CID: 11184869

CALCULATED PROPERTIES

• Molar Refractivity: 52.5296 cm^3
• Polarizability: 20.767946 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.0117059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12801746
• LogD (pH = 7.4): -1.1493076
• Log P: 2.3238783

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.541

Product Information

• Purity: 95%; 97%