2-(2,5-dioxoimidazolidin-4-yl)ethane-1-sulfonyl chloride

• ChemBase ID: 276046
• Molecular Formular: C5H7ClN2O4S
• Molecular Mass: 226.63808
• Monoisotopic Mass: 225.98150539
• SMILES: N1C(=O)NC(C1=O)CCS(=O)(=O)Cl
• Canonical SMILES: O=C1NC(=O)C(N1)CCS(=O)(=O)Cl
• InChI: InChI=1S/C5H7ClN2O4S/c6-13(11,12)2-1-3-4(9)8-5(10)7-3/h3H,1-2H2,(H2,7,8,9,10)
• InChIKey: CGGFOZFJXDOHDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-4-yl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(2,5-dioxoimidazolidin-4-yl)ethanesulfonyl chloride
• Synonyms: 2-(2,5-dioxoimidazolidin-4-yl)ethane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200124
• PubChem SID: 164331956
• PubChem CID: 226071

CALCULATED PROPERTIES

• Acid pKa: 9.314188
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3926833
• LogD (pH = 7.4): -1.3978168
• Log P: -1.3926175
• Molar Refractivity: 43.9148 cm^3
• Polarizability: 18.093657 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.199

Product Information

• Purity: 95%