2-(2,4-dichlorobenzenesulfonyl)acetonitrile

• ChemBase ID: 91790
• Molecular Formular: C8H5Cl2NO2S
• Molecular Mass: 250.1018
• Monoisotopic Mass: 248.94180477
• SMILES: Clc1c(ccc(c1)Cl)S(=O)(=O)CC#N
• Canonical SMILES: N#CCS(=O)(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H5Cl2NO2S/c9-6-1-2-8(7(10)5-6)14(12,13)4-3-11/h1-2,5H,4H2
• InChIKey: RIJAUKHQIOCSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorobenzenesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(2,4-dichlorobenzenesulfonyl)acetonitrile
• Synonyms: 2,4-Dichlorobenzenesulphonylacetonitrile 98%

Database IDs

• MDL Number: MFCD00068062
• PubChem SID: 162078489
• PubChem CID: 2735962

CALCULATED PROPERTIES

• Acid pKa: 16.53496
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0141435
• LogD (pH = 7.4): 2.0141435
• Log P: 2.0141435
• Molar Refractivity: 54.4861 cm^3
• Polarizability: 21.927752 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful