4,6-dichloro-2-(methanesulfonylmethyl)pyrimidine

• ChemBase ID: 239422
• Molecular Formular: C6H6Cl2N2O2S
• Molecular Mass: 241.09504
• Monoisotopic Mass: 239.9527038
• SMILES: S(=O)(=O)(Cc1nc(cc(n1)Cl)Cl)C
• Canonical SMILES: Clc1nc(nc(c1)Cl)CS(=O)(=O)C
• InChI: InChI=1S/C6H6Cl2N2O2S/c1-13(11,12)3-6-9-4(7)2-5(8)10-6/h2H,3H2,1H3
• InChIKey: XILOXVPSHDYAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(methanesulfonylmethyl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-(methanesulfonylmethyl)pyrimidine
• Synonyms: 4,6-dichloro-2-(methanesulfonylmethyl)pyrimidine

Database IDs

• MDL Number: MFCD18843818
• PubChem SID: 164295332
• PubChem CID: 58137114

CALCULATED PROPERTIES

• Acid pKa: 15.992967
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1591752
• LogD (pH = 7.4): 1.1591752
• Log P: 1.1591752
• Molar Refractivity: 52.8038 cm^3
• Polarizability: 20.503761 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.706

Product Information

• Purity: 95%