4-difluoromethanesulfonylbenzene-1-sulfonyl chloride

• ChemBase ID: 256030
• Molecular Formular: C7H5ClF2O4S2
• Molecular Mass: 290.6920064
• Monoisotopic Mass: 289.92858476
• SMILES: S(=O)(=O)(C(F)F)c1ccc(S(=O)(=O)Cl)cc1
• Canonical SMILES: FC(S(=O)(=O)c1ccc(cc1)S(=O)(=O)Cl)F
• InChI: InChI=1S/C7H5ClF2O4S2/c8-16(13,14)6-3-1-5(2-4-6)15(11,12)7(9)10/h1-4,7H
• InChIKey: MRZSQJIRQHGKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-difluoromethanesulfonylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-difluoromethanesulfonylbenzenesulfonyl chloride
• Synonyms: 4-[(difluoromethyl)sulfonyl]benzenesulfonyl chloride

Database IDs

• CAS Number: 923204-51-7
• MDL Number: MFCD08444988
• PubChem SID: 164311940
• PubChem CID: 16228414

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3584187
• LogD (pH = 7.4): 2.3584187
• Log P: 2.3584187
• Molar Refractivity: 54.037 cm^3
• Polarizability: 22.27536 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.525

Product Information

• Purity: 95%