2-(2,5-dioxopyrrolidin-1-yl)ethane-1-sulfonyl chloride

• ChemBase ID: 18977
• Molecular Formular: C6H8ClNO4S
• Molecular Mass: 225.65002
• Monoisotopic Mass: 224.98625642
• SMILES: N1(C(=O)CCC1=O)CCS(=O)(=O)Cl
• Canonical SMILES: O=C1CCC(=O)N1CCS(=O)(=O)Cl
• InChI: InChI=1S/C6H8ClNO4S/c7-13(11,12)4-3-8-5(9)1-2-6(8)10/h1-4H2
• InChIKey: RELWRPQYLYNUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxopyrrolidin-1-yl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(2,5-dioxopyrrolidin-1-yl)ethanesulfonyl chloride
• Synonyms: 2-(2,5-Dioxo-pyrrolidin-1-yl)-ethanesulfonyl chloride; 2-(2,5-dioxopyrrolidin-1-yl)ethanesulfonyl chloride

Database IDs

• MDL Number: MFCD08445745
• PubChem SID: 160982284
• PubChem CID: 18524013

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9841085
• LogD (pH = 7.4): -0.9841085
• Log P: -0.9841085
• Molar Refractivity: 45.4361 cm^3
• Polarizability: 18.711878 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false