2-cyano-3-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 237981
• Molecular Formular: C7H3ClN2O4S
• Molecular Mass: 246.62772
• Monoisotopic Mass: 245.95020527
• SMILES: S(=O)(=O)(c1c(c([N+](=O)[O-])ccc1)C#N)Cl
• Canonical SMILES: N#Cc1c(cccc1S(=O)(=O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O4S/c8-15(13,14)7-3-1-2-6(10(11)12)5(7)4-9/h1-3H
• InChIKey: ZAZCMIQGQYTGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375317
• PubChem SID: 164293891
• PubChem CID: 71756056

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7156292
• LogD (pH = 7.4): 1.7156292
• Log P: 1.7156292
• Molar Refractivity: 53.2985 cm^3
• Polarizability: 20.335424 Å^3
• Polar Surface Area: 103.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): -0.954

Product Information

• Purity: 95%