1-chloro-4-difluoromethanesulfonyl-2-nitrobenzene

• ChemBase ID: 96244
• Molecular Formular: C7H4ClF2NO4S
• Molecular Mass: 271.6257664
• Monoisotopic Mass: 270.95176273
• SMILES: S(=O)(=O)(c1ccc(c(c1)[N+](=O)[O-])Cl)C(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)C(F)F
• InChI: InChI=1S/C7H4ClF2NO4S/c8-5-2-1-4(3-6(5)11(12)13)16(14,15)7(9)10/h1-3,7H
• InChIKey: JOZYBWSIYOLHHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-difluoromethanesulfonyl-2-nitrobenzene
• IUPAC Traditional name: 1-chloro-4-difluoromethanesulfonyl-2-nitrobenzene
• Synonyms: 1-chloro-4-(difluoromethane)sulfonyl-2-nitrobenzene; 1-chloro-4-[(difluoromethyl)sulphonyl]-2-nitrobenzene

Database IDs

• MDL Number: MFCD00656652
• PubChem SID: 162082893
• PubChem CID: 296306

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9561446
• LogD (pH = 7.4): 2.9561446
• Log P: 2.9561446
• Molar Refractivity: 51.9723 cm^3
• Polarizability: 20.098557 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.017

Product Information

• Purity: 95%