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

• ChemBase ID: 248926
• Molecular Formular: C6H2ClF2NO4S
• Molecular Mass: 257.5991864
• Monoisotopic Mass: 256.93611267
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1F)F)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2ClF2NO4S/c7-15(13,14)6-2-5(10(11)12)3(8)1-4(6)9/h1-2H
• InChIKey: XAZYVFJSHFBTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,4-difluoro-5-nitrobenzenesulfonyl chloride
• Synonyms: 2,4-difluoro-5-nitrobenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD06655595
• PubChem SID: 164304836
• PubChem CID: 4962161

CALCULATED PROPERTIES

• Acid pKa: 17.117617
• 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: 18.24999 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): -0.101

Product Information

• Purity: 95%