2,6-difluoro-4-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 261189
• Molecular Formular: C6H2ClF2NO4S
• Molecular Mass: 257.5991864
• Monoisotopic Mass: 256.93611267
• SMILES: S(=O)(=O)(c1c(cc([N+](=O)[O-])cc1F)F)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(c(c1)F)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2ClF2NO4S/c7-15(13,14)6-4(8)1-3(10(11)12)2-5(6)9/h1-2H
• InChIKey: XMTMCDJHARJFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-4-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,6-difluoro-4-nitrobenzenesulfonyl chloride
• Synonyms: 2,6-difluoro-4-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12912812
• PubChem SID: 164317099
• PubChem CID: 45791731

CALCULATED PROPERTIES

• Acid pKa: 18.951632
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1449368
• LogD (pH = 7.4): 2.1449368
• Log P: 2.1449368
• Molar Refractivity: 48.0097 cm^3
• Polarizability: 18.252527 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 0.199

Product Information

• Purity: 95%