2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)ethane-1-sulfonyl fluoride

• ChemBase ID: 252052
• Molecular Formular: C7H10FN3O4S
• Molecular Mass: 251.2354032
• Monoisotopic Mass: 251.03760504
• SMILES: c1(c(nn(c1C)CCS(=O)(=O)F)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)nn(c1C)CCS(=O)(=O)F
• InChI: InChI=1S/C7H10FN3O4S/c1-5-7(11(12)13)6(2)10(9-5)3-4-16(8,14)15/h3-4H2,1-2H3
• InChIKey: GKSXTRLSENNMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)ethane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanesulfonyl fluoride
• Synonyms: 2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)ethanesulfonyl fluoride

Database IDs

• MDL Number: MFCD07850240
• PubChem SID: 164307962
• PubChem CID: 16227084

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.17004322
• LogD (pH = 7.4): 0.17011836
• Log P: 0.17011933
• Molar Refractivity: 65.6503 cm^3
• Polarizability: 20.512526 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.781

Product Information

• Purity: 95%