2-chloro-5-cyanobenzene-1-sulfonyl chloride

• ChemBase ID: 289469
• Molecular Formular: C7H3Cl2NO2S
• Molecular Mass: 236.07522
• Monoisotopic Mass: 234.9261547
• SMILES: O=S(=O)(c1cc(C#N)ccc1Cl)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C7H3Cl2NO2S/c8-6-2-1-5(4-10)3-7(6)13(9,11)12/h1-3H
• InChIKey: IUVMCIXSPYERDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-cyanobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-5-cyanobenzenesulfonyl chloride
• Synonyms: 2-Chloro-5-cyanobenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 942199-56-6
• MDL Number: MFCD18392427
• PubChem SID: 180675000
• PubChem CID: 53301994

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3796897
• LogD (pH = 7.4): 2.3796897
• Log P: 2.3796897
• Molar Refractivity: 50.7786 cm^3
• Polarizability: 20.253328 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%