pyrimidine-2-sulfonyl chloride

• ChemBase ID: 180495
• Molecular Formular: C4H3ClN2O2S
• Molecular Mass: 178.59682
• Monoisotopic Mass: 177.96037603
• SMILES: c1(ncccn1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ncccn1
• InChI: InChI=1S/C4H3ClN2O2S/c5-10(8,9)4-6-2-1-3-7-4/h1-3H
• InChIKey: CULAGHAXBSYDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2-sulfonyl chloride
• IUPAC Traditional name: pyrimidine-2-sulfonyl chloride
• Synonyms: Pyrimidine-2-sulfonyl chloride

Database IDs

• CAS Number: 220548-03-8
• PubChem SID: 164236405
• PubChem CID: 11528448

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.67482454
• LogD (pH = 7.4): 0.67482454
• Log P: 0.67482454
• Molar Refractivity: 36.8625 cm^3
• Polarizability: 14.792736 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true