2-chloro-6-methanesulfonylbenzonitrile

• ChemBase ID: 248198
• Molecular Formular: C8H6ClNO2S
• Molecular Mass: 215.65674
• Monoisotopic Mass: 214.98077712
• SMILES: S(=O)(=O)(c1c(C#N)c(Cl)ccc1)C
• Canonical SMILES: N#Cc1c(Cl)cccc1S(=O)(=O)C
• InChI: InChI=1S/C8H6ClNO2S/c1-13(11,12)8-4-2-3-7(9)6(8)5-10/h2-4H,1H3
• InChIKey: GIYQFIWMLBANSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methanesulfonylbenzonitrile
• IUPAC Traditional name: 2-chloro-6-methanesulfonylbenzonitrile
• Synonyms: 2-chloro-6-methanesulfonylbenzonitrile

Database IDs

• PubChem SID: 164304108
• PubChem CID: 71758407

CALCULATED PROPERTIES

• Acid pKa: 19.585608
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2736952
• LogD (pH = 7.4): 1.2736952
• Log P: 1.2736952
• Molar Refractivity: 50.588 cm^3
• Polarizability: 20.101645 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.854

Product Information

• Purity: 95%