2-methyl-4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 264657
• Molecular Formular: C11H12ClNO3S
• Molecular Mass: 273.73588
• Monoisotopic Mass: 273.02264193
• SMILES: S(=O)(=O)(c1c(cc(N2C(=O)CCC2)cc1)C)Cl
• Canonical SMILES: O=C1CCCN1c1ccc(c(c1)C)S(=O)(=O)Cl
• InChI: InChI=1S/C11H12ClNO3S/c1-8-7-9(13-6-2-3-11(13)14)4-5-10(8)17(12,15)16/h4-5,7H,2-3,6H2,1H3
• InChIKey: CUGUQVAAJSUEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonyl chloride
• Synonyms: 2-methyl-4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09261914
• PubChem SID: 164320567
• PubChem CID: 16642639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7617496
• LogD (pH = 7.4): 1.7617496
• Log P: 1.7617496
• Molar Refractivity: 66.1676 cm^3
• Polarizability: 26.033834 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.629

Product Information

• Purity: 95%