3-(chlorosulfonyl)-2,6-difluorobenzoic acid

• ChemBase ID: 229326
• Molecular Formular: C7H3ClF2O4S
• Molecular Mass: 256.6111264
• Monoisotopic Mass: 255.9408637
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)c(cc1)F)F)Cl
• Canonical SMILES: OC(=O)c1c(F)ccc(c1F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3ClF2O4S/c8-15(13,14)4-2-1-3(9)5(6(4)10)7(11)12/h1-2H,(H,11,12)
• InChIKey: QOVXKOPZKHCCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)-2,6-difluorobenzoic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-2,6-difluorobenzoic acid
• Synonyms: 3-(chlorosulfonyl)-2,6-difluorobenzoic acid; 3-Chlorosulfonyl-2,6-difluoro-benzoic acid

Database IDs

• CAS Number: 142576-91-8
• MDL Number: MFCD03030334
• PubChem SID: 164285236
• PubChem CID: 3304796

CALCULATED PROPERTIES

• Acid pKa: 2.191792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2415448
• LogD (pH = 7.4): -1.6579286
• Log P: 1.8625356
• Molar Refractivity: 47.9412 cm^3
• Polarizability: 18.642538 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): -0.389

Product Information

• Purity: 95%