3-fluoro-4-methanesulfonamidobenzene-1-sulfonyl chloride

• ChemBase ID: 241142
• Molecular Formular: C7H7ClFNO4S2
• Molecular Mass: 287.7161832
• Monoisotopic Mass: 286.94890561
• SMILES: S(=O)(=O)(c1cc(c(NS(=O)(=O)C)cc1)F)Cl
• Canonical SMILES: Fc1cc(ccc1NS(=O)(=O)C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClFNO4S2/c1-15(11,12)10-7-3-2-5(4-6(7)9)16(8,13)14/h2-4,10H,1H3
• InChIKey: VBJPDRCPOAOCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methanesulfonamidobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-fluoro-4-methanesulfonamidobenzenesulfonyl chloride
• Synonyms: 3-fluoro-4-methanesulfonamidobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09805794
• PubChem SID: 164297052
• PubChem CID: 20120375

CALCULATED PROPERTIES

• Acid pKa: 6.4438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39417747
• LogD (pH = 7.4): -0.25866386
• Log P: 0.43538997
• Molar Refractivity: 57.1518 cm^3
• Polarizability: 23.540546 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -1.132

Product Information

• Purity: 95%