2-methanesulfonyl-5-(tributylstannyl)pyrimidine

• ChemBase ID: 64156
• Molecular Formular: C17H32N2O2SSn
• Molecular Mass: 447.21418
• Monoisotopic Mass: 448.12064327
• SMILES: S(=O)(=O)(c1ncc([Sn](CCCC)(CCCC)CCCC)cn1)C
• Canonical SMILES: CCCC[Sn](c1cnc(nc1)S(=O)(=O)C)(CCCC)CCCC
• InChI: InChI=1S/C5H5N2O2S.3C4H9.Sn/c1-10(8,9)5-6-3-2-4-7-5;3*1-3-4-2;/h3-4H,1H3;3*1,3-4H2,2H3
• InChIKey: RRHTVQOGUAOHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-5-(tributylstannyl)pyrimidine
• IUPAC Traditional name: 2-methanesulfonyl-5-(tributylstannyl)pyrimidine
• Synonyms: 2-(Methylsulphonyl)-5-(tributylstannyl)pyrimidine; 2-(Methylsulfonyl)-5-(tributylstannyl)pyrimidine

Database IDs

• CAS Number: 122476-85-1
• MDL Number: MFCD07787379
• PubChem SID: 162029895
• PubChem CID: 2763272

CALCULATED PROPERTIES

• Acid pKa: 19.071392
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4498
• LogD (pH = 7.4): 2.4498
• Log P: 2.4498
• Molar Refractivity: 94.5039 cm^3
• Polarizability: 42.070988 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 96%