5-(chlorosulfonyl)-2,4-difluorobenzoic acid

• ChemBase ID: 265403
• Molecular Formular: C7H3ClF2O4S
• Molecular Mass: 256.6111264
• Monoisotopic Mass: 255.9408637
• SMILES: S(=O)(=O)(c1cc(c(cc1F)F)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(c(cc1F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3ClF2O4S/c8-15(13,14)6-1-3(7(11)12)4(9)2-5(6)10/h1-2H,(H,11,12)
• InChIKey: FPZITNFVVXGXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)-2,4-difluorobenzoic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)-2,4-difluorobenzoic acid
• Synonyms: 5-(chlorosulfonyl)-2,4-difluorobenzoic acid

Database IDs

• MDL Number: MFCD09050371
• PubChem SID: 164321313
• PubChem CID: 10753596

CALCULATED PROPERTIES

• Acid pKa: 3.1327796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47763836
• LogD (pH = 7.4): -1.5940022
• Log P: 1.8625356
• Molar Refractivity: 47.9412 cm^3
• Polarizability: 18.640718 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.029

Product Information

• Purity: 95%