3-fluoro-5-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 260993
• Molecular Formular: C6H3ClFNO4S
• Molecular Mass: 239.6087232
• Monoisotopic Mass: 238.94553448
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])cc(c1)F)Cl
• Canonical SMILES: Fc1cc(cc(c1)S(=O)(=O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H3ClFNO4S/c7-14(12,13)6-2-4(8)1-5(3-6)9(10)11/h1-3H
• InChIKey: JZJTXMFIKXSDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-fluoro-5-nitrobenzenesulfonyl chloride
• Synonyms: 3-fluoro-5-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12197272
• PubChem SID: 164316903
• PubChem CID: 45791680

CALCULATED PROPERTIES

• Acid pKa: 19.63924
• 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: 18.32881 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 0.056

Product Information

• Purity: 95%