4-(pyrimidin-2-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 76009
• Molecular Formular: C10H7ClN2O2S
• Molecular Mass: 254.69278
• Monoisotopic Mass: 253.99167615
• SMILES: n1c(nccc1)c1ccc(cc1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)c1ncccn1
• InChI: InChI=1S/C10H7ClN2O2S/c11-16(14,15)9-4-2-8(3-5-9)10-12-6-1-7-13-10/h1-7H
• InChIKey: BPLYUKDYQDTCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrimidin-2-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(pyrimidin-2-yl)benzenesulfonyl chloride
• Synonyms: 2-[(4-Chlorosulphonyl)phenyl]pyrimidine; 4-(Pyrimidin-2-yl)benzenesulphonyl chloride 97%

Database IDs

• CAS Number: 912569-53-0
• MDL Number: MFCD09817488
• PubChem SID: 162040927
• PubChem CID: 24229557

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.373488
• LogD (pH = 7.4): 2.3735335
• Log P: 2.373534
• Molar Refractivity: 72.3276 cm^3
• Polarizability: 24.864119 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159.5-161.5°C

Safety Information

• Storage Warning: Corrosive