5-(2,6-dioxopiperidin-1-yl)-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 122771
• Molecular Formular: C12H12ClNO5S
• Molecular Mass: 317.74538
• Monoisotopic Mass: 317.01247117
• SMILES: S(=O)(=O)(c1cc(N2C(=O)CCCC2=O)ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)N1C(=O)CCCC1=O
• InChI: InChI=1S/C12H12ClNO5S/c1-19-9-6-5-8(7-10(9)20(13,17)18)14-11(15)3-2-4-12(14)16/h5-7H,2-4H2,1H3
• InChIKey: RXPCPJFYLBFCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dioxopiperidin-1-yl)-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-(2,6-dioxopiperidin-1-yl)-2-methoxybenzenesulfonyl chloride
• Synonyms: 5-(2,6-dioxopiperidin-1-yl)-2-methoxybenzene-1-sulfonyl chloride

Database IDs

• PubChem SID: 162217124
• PubChem CID: 16642662

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1213634
• LogD (pH = 7.4): 1.1213634
• Log P: 1.1213634
• Molar Refractivity: 72.2141 cm^3
• Polarizability: 28.805296 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true