3-fluoro-2-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 260507
• Molecular Formular: C6H3ClFNO4S
• Molecular Mass: 239.6087232
• Monoisotopic Mass: 238.94553448
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])c(F)ccc1)Cl
• Canonical SMILES: [O-][N+](=O)c1c(F)cccc1S(=O)(=O)Cl
• InChI: InChI=1S/C6H3ClFNO4S/c7-14(12,13)5-3-1-2-4(8)6(5)9(10)11/h1-3H
• InChIKey: DKFATVSJDGJDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-fluoro-2-nitrobenzenesulfonyl chloride
• Synonyms: 3-fluoro-2-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12197227
• PubChem SID: 164316417
• PubChem CID: 45791608

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.002235
• LogD (pH = 7.4): 2.002235
• Log P: 2.002235
• Molar Refractivity: 47.7933 cm^3
• Polarizability: 18.334398 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): -0.244

Product Information

• Purity: 95%