2,6-dichloro-5-(chloromethyl)pyrimidine-4-sulfonyl chloride

• ChemBase ID: 278816
• Molecular Formular: C5H2Cl4N2O2S
• Molecular Mass: 295.95858
• Monoisotopic Mass: 293.85910903
• SMILES: c1(S(=O)(=O)Cl)nc(nc(c1CCl)Cl)Cl
• Canonical SMILES: ClCc1c(Cl)nc(nc1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C5H2Cl4N2O2S/c6-1-2-3(7)10-5(8)11-4(2)14(9,12)13/h1H2
• InChIKey: PBEVNBRDDCPFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-5-(chloromethyl)pyrimidine-4-sulfonyl chloride
• IUPAC Traditional name: 2,6-dichloro-5-(chloromethyl)pyrimidine-4-sulfonyl chloride
• Synonyms: 2,6-dichloro-5-(chloromethyl)pyrimidine-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD20233527
• PubChem SID: 164334726
• PubChem CID: 54595002

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9105103
• LogD (pH = 7.4): 2.9105103
• Log P: 2.9105103
• Molar Refractivity: 58.4616 cm^3
• Polarizability: 22.695827 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.244

Product Information

• Purity: 95%