4-methoxy-3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 257940
• Molecular Formular: C11H11ClN2O5S
• Molecular Mass: 318.73344
• Monoisotopic Mass: 318.00772014
• SMILES: C1(C(=O)NC(=O)N1)(c1cc(S(=O)(=O)Cl)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1C1(C)NC(=O)NC1=O)S(=O)(=O)Cl
• InChI: InChI=1S/C11H11ClN2O5S/c1-11(9(15)13-10(16)14-11)7-5-6(20(12,17)18)3-4-8(7)19-2/h3-5H,1-2H3,(H2,13,14,15,16)
• InChIKey: UQIFJVGRTXWEMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzenesulfonyl chloride
• Synonyms: 4-methoxy-3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09044450
• PubChem SID: 164313850
• PubChem CID: 16772140

CALCULATED PROPERTIES

• Acid pKa: 9.089467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7074961
• LogD (pH = 7.4): 0.6989193
• Log P: 0.7076066
• Molar Refractivity: 70.7747 cm^3
• Polarizability: 28.16657 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -1.007

Product Information

• Purity: 95%