4-(2,4-dioxo-1,3-diazinan-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 235445
• Molecular Formular: C10H9ClN2O4S
• Molecular Mass: 288.70746
• Monoisotopic Mass: 287.99715546
• SMILES: C1(=O)NC(=O)CCN1c1ccc(S(=O)(=O)Cl)cc1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClN2O4S/c11-18(16,17)8-3-1-7(2-4-8)13-6-5-9(14)12-10(13)15/h1-4H,5-6H2,(H,12,14,15)
• InChIKey: IVMIOXUMRSPGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxo-1,3-diazinan-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2,4-dioxo-1,3-diazinan-1-yl)benzenesulfonyl chloride
• Synonyms: 4-(2,4-dioxo-1,3-diazinan-1-yl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22196398
• PubChem SID: 164291355
• PubChem CID: 71755514

CALCULATED PROPERTIES

• Acid pKa: 10.87607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61472803
• LogD (pH = 7.4): 0.61458635
• Log P: 0.6147298
• Molar Refractivity: 64.614 cm^3
• Polarizability: 25.598337 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.159

Product Information

• Purity: 95%