2-methoxy-5-(2-oxopyrrolidin-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 122804
• Molecular Formular: C11H12ClNO4S
• Molecular Mass: 289.73528
• Monoisotopic Mass: 289.01755655
• SMILES: S(=O)(=O)(c1cc(N2C(=O)CCC2)ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)N1CCCC1=O
• InChI: InChI=1S/C11H12ClNO4S/c1-17-9-5-4-8(7-10(9)18(12,15)16)13-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3
• InChIKey: RPCQDKRLVBOZRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(2-oxopyrrolidin-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-methoxy-5-(2-oxopyrrolidin-1-yl)benzenesulfonyl chloride
• Synonyms: 2-methoxy-5-(2-oxopyrrolidin-1-yl)benzene-1-sulfonyl chloride

Database IDs

• PubChem SID: 162217157
• PubChem CID: 16642643

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.090657
• LogD (pH = 7.4): 1.090657
• Log P: 1.090657
• Molar Refractivity: 67.5896 cm^3
• Polarizability: 26.838978 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true