4-(2,5-dioxopyrrolidin-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 122769
• Molecular Formular: C10H8ClNO4S
• Molecular Mass: 273.69282
• Monoisotopic Mass: 272.98625642
• SMILES: S(=O)(=O)(c1ccc(N2C(=O)CCC2=O)cc1)Cl
• Canonical SMILES: O=C1CCC(=O)N1c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H8ClNO4S/c11-17(15,16)8-3-1-7(2-4-8)12-9(13)5-6-10(12)14/h1-4H,5-6H2
• InChIKey: OSXUEFNNGFSXIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dioxopyrrolidin-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonyl chloride
• Synonyms: 4-(2,5-dioxopyrrolidin-1-yl)benzene-1-sulfonyl chloride

Database IDs

• PubChem SID: 162217122
• PubChem CID: 12571324

CALCULATED PROPERTIES

• Acid pKa: 17.161108
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.834466
• LogD (pH = 7.4): 0.834466
• Log P: 0.834466
• Molar Refractivity: 61.1499 cm^3
• Polarizability: 24.426935 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true