methyl 5-(chlorosulfonyl)-2,4-difluorobenzoate

• ChemBase ID: 273451
• Molecular Formular: C8H5ClF2O4S
• Molecular Mass: 270.6377064
• Monoisotopic Mass: 269.95651376
• SMILES: S(=O)(=O)(c1cc(c(cc1F)F)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cc(c(cc1F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H5ClF2O4S/c1-15-8(12)4-2-7(16(9,13)14)6(11)3-5(4)10/h2-3H,1H3
• InChIKey: YISREXSAILYBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chlorosulfonyl)-2,4-difluorobenzoate
• IUPAC Traditional name: methyl 5-(chlorosulfonyl)-2,4-difluorobenzoate
• Synonyms: methyl 5-(chlorosulfonyl)-2,4-difluorobenzoate

Database IDs

• MDL Number: MFCD11650669
• PubChem SID: 164329361
• PubChem CID: 43363651

CALCULATED PROPERTIES

• Acid pKa: 19.719028
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2084296
• LogD (pH = 7.4): 2.2084296
• Log P: 2.2084296
• Molar Refractivity: 52.7103 cm^3
• Polarizability: 20.631485 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -0.015

Product Information

• Purity: 95%