2,5-difluoro-4-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 235054
• Molecular Formular: C7H5ClF2O2S
• Molecular Mass: 226.6282064
• Monoisotopic Mass: 225.96668452
• SMILES: S(=O)(=O)(c1cc(c(cc1F)C)F)Cl
• Canonical SMILES: Fc1cc(c(cc1C)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5ClF2O2S/c1-4-2-6(10)7(3-5(4)9)13(8,11)12/h2-3H,1H3
• InChIKey: CAIAONLMJMHUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluoro-4-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,5-difluoro-4-methylbenzenesulfonyl chloride
• Synonyms: 2,5-difluoro-4-methylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22378580
• PubChem SID: 164290964
• PubChem CID: 71755420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.718374
• LogD (pH = 7.4): 2.718374
• Log P: 2.718374
• Molar Refractivity: 45.7262 cm^3
• Polarizability: 17.804943 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.955

Product Information

• Purity: 95%