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

• ChemBase ID: 122770
• Molecular Formular: C11H10ClNO5S
• Molecular Mass: 303.7188
• Monoisotopic Mass: 302.99682111
• SMILES: S(=O)(=O)(c1cc(N2C(=O)CCC2=O)ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)N1C(=O)CCC1=O
• InChI: InChI=1S/C11H10ClNO5S/c1-18-8-3-2-7(6-9(8)19(12,16)17)13-10(14)4-5-11(13)15/h2-3,6H,4-5H2,1H3
• InChIKey: ATEIQCVFFMSZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dioxopyrrolidin-1-yl)-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-(2,5-dioxopyrrolidin-1-yl)-2-methoxybenzenesulfonyl chloride
• Synonyms: 5-(2,5-dioxopyrrolidin-1-yl)-2-methoxybenzene-1-sulfonyl chloride

Database IDs

• PubChem SID: 162217123
• PubChem CID: 16642656

CALCULATED PROPERTIES

• Acid pKa: 17.174889
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6767947
• LogD (pH = 7.4): 0.6767947
• Log P: 0.6767947
• Molar Refractivity: 67.6131 cm^3
• Polarizability: 26.989958 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true