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

• ChemBase ID: 236705
• Molecular Formular: C7H5ClFNO4S
• Molecular Mass: 253.6353032
• Monoisotopic Mass: 252.96118455
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])cc(c1F)C)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(c(c1)S(=O)(=O)Cl)F
• InChI: InChI=1S/C7H5ClFNO4S/c1-4-2-5(10(11)12)3-6(7(4)9)15(8,13)14/h2-3H,1H3
• InChIKey: WUIIDYYCXNRFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-methyl-5-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-fluoro-3-methyl-5-nitrobenzenesulfonyl chloride
• Synonyms: 2-fluoro-3-methyl-5-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22369839
• PubChem SID: 164292615
• PubChem CID: 57562880

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5156565
• LogD (pH = 7.4): 2.5156565
• Log P: 2.5156565
• Molar Refractivity: 52.8345 cm^3
• Polarizability: 20.051104 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): 0.555

Product Information

• Purity: 95%