2-(2,6-dioxopiperidin-1-yl)ethane-1-sulfonyl chloride

• ChemBase ID: 30887
• Molecular Formular: C7H10ClNO4S
• Molecular Mass: 239.6766
• Monoisotopic Mass: 239.00190649
• SMILES: N1(C(=O)CCCC1=O)CCS(=O)(=O)Cl
• Canonical SMILES: O=C1CCCC(=O)N1CCS(=O)(=O)Cl
• InChI: InChI=1S/C7H10ClNO4S/c8-14(12,13)5-4-9-6(10)2-1-3-7(9)11/h1-5H2
• InChIKey: XDXWYZCUAJWIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dioxopiperidin-1-yl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(2,6-dioxopiperidin-1-yl)ethanesulfonyl chloride
• Synonyms: 2-(2,6-Dioxo-piperidin-1-yl)-ethanesulfonyl chloride; 2-(2,6-Dioxopiperidin-1-yl)ethanesulfonyl chloride

Database IDs

• CAS Number: 1000339-13-8
• MDL Number: MFCD09864173
• PubChem SID: 160994194
• PubChem CID: 43811467

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5395398
• LogD (pH = 7.4): -0.5395398
• Log P: -0.5395398
• Molar Refractivity: 50.0371 cm^3
• Polarizability: 20.512371 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.157

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%