5-(chlorosulfonyl)-2,3-difluorobenzoic acid

• ChemBase ID: 235646
• Molecular Formular: C7H3ClF2O4S
• Molecular Mass: 256.6111264
• Monoisotopic Mass: 255.9408637
• SMILES: S(=O)(=O)(c1cc(c(c(c1)F)F)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(cc(c1F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3ClF2O4S/c8-15(13,14)3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
• InChIKey: CXNWVFAMWRNPLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)-2,3-difluorobenzoic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)-2,3-difluorobenzoic acid
• Synonyms: 5-(chlorosulfonyl)-2,3-difluorobenzoic acid

Database IDs

• MDL Number: MFCD16817587
• PubChem SID: 164291556
• PubChem CID: 50998474

CALCULATED PROPERTIES

• Acid pKa: 2.6335087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91915476
• LogD (pH = 7.4): -1.6424785
• Log P: 1.8625356
• Molar Refractivity: 47.9412 cm^3
• Polarizability: 18.638039 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -0.099

Product Information

• Purity: 95%