2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 57639
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: c1cc(c(c(c1C)N1C(=O)CCC1)C)S(=O)(=O)Cl
• Canonical SMILES: O=C1CCCN1c1c(C)ccc(c1C)S(=O)(=O)Cl
• InChI: InChI=1S/C12H14ClNO3S/c1-8-5-6-10(18(13,16)17)9(2)12(8)14-7-3-4-11(14)15/h5-6H,3-4,7H2,1-2H3
• InChIKey: FSBPUFKDRBPFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonyl chloride
• Synonyms: 2,4-Dimethyl-3-(2-oxopyrrolidin-1-yl)-benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD00440730
• PubChem SID: 162062402
• PubChem CID: 3102042

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.275171
• LogD (pH = 7.4): 2.275171
• Log P: 2.275171
• Molar Refractivity: 71.2088 cm^3
• Polarizability: 27.788363 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false