pyrimidine-2-sulfonyl fluoride

• ChemBase ID: 64271
• Molecular Formular: C4H3FN2O2S
• Molecular Mass: 162.1422232
• Monoisotopic Mass: 161.98992657
• SMILES: S(=O)(=O)(c1ncccn1)F
• Canonical SMILES: FS(=O)(=O)c1ncccn1
• InChI: InChI=1S/C4H3FN2O2S/c5-10(8,9)4-6-2-1-3-7-4/h1-3H
• InChIKey: HMZIGHBQOOGZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2-sulfonyl fluoride
• IUPAC Traditional name: pyrimidine-2-sulfonyl fluoride
• Synonyms: Pyrimidine-2-sulfonyl fluoride; 2-(Fluorosulphonyl)pyrimidine; Pyrimidine-2-sulphonyl fluoride

Database IDs

• CAS Number: 35762-87-9
• MDL Number: MFCD09265503
• PubChem SID: 162030010
• PubChem CID: 12175574

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.38723525
• LogD (pH = 7.4): 0.38723525
• Log P: 0.38723525
• Molar Refractivity: 32.2275 cm^3
• Polarizability: 12.696477 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%