4-cyano-2-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 278624
• Molecular Formular: C7H3ClN2O4S
• Molecular Mass: 246.62772
• Monoisotopic Mass: 245.95020527
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])cc(C#N)cc1)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C7H3ClN2O4S/c8-15(13,14)7-2-1-5(4-9)3-6(7)10(11)12/h1-3H
• InChIKey: MUFCPNUZSLHPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-2-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-cyano-2-nitrobenzenesulfonyl chloride
• Synonyms: 4-cyano-2-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16093690
• PubChem SID: 164334534
• PubChem CID: 54594937

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: 20.333672 Å^3
• Polar Surface Area: 103.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.654

Product Information

• Purity: 95%