2-fluoro-4-sulfamoylbenzene-1-sulfonyl chloride

• ChemBase ID: 262188
• Molecular Formular: C6H5ClFNO4S2
• Molecular Mass: 273.6896032
• Monoisotopic Mass: 272.93325555
• SMILES: S(=O)(=O)(c1c(cc(S(=O)(=O)N)cc1)F)Cl
• Canonical SMILES: Fc1cc(ccc1S(=O)(=O)Cl)S(=O)(=O)N
• InChI: InChI=1S/C6H5ClFNO4S2/c7-14(10,11)6-2-1-4(3-5(6)8)15(9,12)13/h1-3H,(H2,9,12,13)
• InChIKey: FWLXUXKNSGRPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-sulfamoylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-fluoro-4-sulfamoylbenzenesulfonyl chloride
• Synonyms: 2-fluoro-4-sulfamoylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09950468
• PubChem SID: 164318098
• PubChem CID: 24710654

CALCULATED PROPERTIES

• Acid pKa: 8.822075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66809833
• LogD (pH = 7.4): 0.65402204
• Log P: 0.66828156
• Molar Refractivity: 52.6265 cm^3
• Polarizability: 21.720171 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -1.278

Product Information

• Purity: 95%