3-(2-methylpyrimidin-4-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 83186
• Molecular Formular: C11H9ClN2O2S
• Molecular Mass: 268.71936
• Monoisotopic Mass: 268.00732622
• SMILES: S(=O)(=O)(c1cc(ccc1)c1ccnc(n1)C)Cl
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C11H9ClN2O2S/c1-8-13-6-5-11(14-8)9-3-2-4-10(7-9)17(12,15)16/h2-7H,1H3
• InChIKey: ZLLPUDLQNCNHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpyrimidin-4-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(2-methylpyrimidin-4-yl)benzenesulfonyl chloride
• Synonyms: 3-(2-methyl-4-pyrimidinyl)benzenesulfonyl chloride; 3-(2-Methylpyrimidin-4-yl)benzenesulphonyl chloride

Database IDs

• CAS Number: 465514-07-2
• MDL Number: MFCD03659718
• PubChem SID: 162070305
• PubChem CID: 2779830

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5728617
• LogD (pH = 7.4): 2.5742443
• Log P: 2.574262
• Molar Refractivity: 66.3051 cm^3
• Polarizability: 27.27522 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-175°C

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 95%