2-(2,5-dichlorobenzenesulfonyl)acetonitrile

• ChemBase ID: 229208
• Molecular Formular: C8H5Cl2NO2S
• Molecular Mass: 250.1018
• Monoisotopic Mass: 248.94180477
• SMILES: S(=O)(=O)(c1cc(ccc1Cl)Cl)CC#N
• Canonical SMILES: N#CCS(=O)(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C8H5Cl2NO2S/c9-6-1-2-7(10)8(5-6)14(12,13)4-3-11/h1-2,5H,4H2
• InChIKey: IRJNWLRPOROPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dichlorobenzenesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(2,5-dichlorobenzenesulfonyl)acetonitrile
• Synonyms: (2,5-Dichloro-benzenesulfonyl)-acetonitrile

Database IDs

• MDL Number: MFCD00171062
• PubChem SID: 164285118
• PubChem CID: 2062253

CALCULATED PROPERTIES

• Acid pKa: 8.61821
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0138135
• LogD (pH = 7.4): 1.9886836
• Log P: 2.0141435
• Molar Refractivity: 54.4861 cm^3
• Polarizability: 21.918701 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.581

Product Information

• Purity: 95%