3-(2-oxopyrrolidin-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 289257
• Molecular Formular: C10H10ClNO3S
• Molecular Mass: 259.7093
• Monoisotopic Mass: 259.00699187
• SMILES: O=S(=O)(c1cccc(N2C(=O)CCC2)c1)Cl
• Canonical SMILES: O=C1CCCN1c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H10ClNO3S/c11-16(14,15)9-4-1-3-8(7-9)12-6-2-5-10(12)13/h1,3-4,7H,2,5-6H2
• InChIKey: DBEOQKUZIYKBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopyrrolidin-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(2-oxopyrrolidin-1-yl)benzenesulfonyl chloride
• Synonyms: 3-(2-Oxopyrrolidin-1-yl)benzene-1-sulfonyl chloride

Database IDs

• CAS Number: 344312-54-5
• MDL Number: MFCD20528380
• PubChem SID: 180674788
• PubChem CID: 13066778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2483282
• LogD (pH = 7.4): 1.2483282
• Log P: 1.2483282
• Molar Refractivity: 61.1264 cm^3
• Polarizability: 24.280603 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%