1-hexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride

• ChemBase ID: 241253
• Molecular Formular: C10H15ClN2O4S
• Molecular Mass: 294.7551
• Monoisotopic Mass: 294.04410565
• SMILES: c1(S(=O)(=O)Cl)c(=O)[nH]c(=O)n(c1)CCCCCC
• Canonical SMILES: CCCCCCn1cc(c(=O)[nH]c1=O)S(=O)(=O)Cl
• InChI: InChI=1S/C10H15ClN2O4S/c1-2-3-4-5-6-13-7-8(18(11,16)17)9(14)12-10(13)15/h7H,2-6H2,1H3,(H,12,14,15)
• InChIKey: ZPDOEYYJRGEGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride
• IUPAC Traditional name: 1-hexyl-2,4-dioxo-3H-pyrimidine-5-sulfonyl chloride
• Synonyms: 1-hexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD20295990
• PubChem SID: 164297163
• PubChem CID: 64340596

CALCULATED PROPERTIES

• Acid pKa: 8.649942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5841615
• LogD (pH = 7.4): 1.5609806
• Log P: 1.5844654
• Molar Refractivity: 68.1223 cm^3
• Polarizability: 26.859047 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): -0.527

Product Information

• Purity: 95%