3-fluoro-4-(4-methyl-1H-pyrazol-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 237597
• Molecular Formular: C10H8ClFN2O2S
• Molecular Mass: 274.6991232
• Monoisotopic Mass: 273.99790441
• SMILES: S(=O)(=O)(c1cc(c(n2ncc(c2)C)cc1)F)Cl
• Canonical SMILES: Cc1cnn(c1)c1ccc(cc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C10H8ClFN2O2S/c1-7-5-13-14(6-7)10-3-2-8(4-9(10)12)17(11,15)16/h2-6H,1H3
• InChIKey: KYUSOFYEUSLTIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(4-methyl-1H-pyrazol-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonyl chloride
• Synonyms: 3-fluoro-4-(4-methyl-1H-pyrazol-1-yl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD20331930
• PubChem SID: 164293507
• PubChem CID: 64466895

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.661441
• LogD (pH = 7.4): 2.66149
• Log P: 2.6614907
• Molar Refractivity: 63.8715 cm^3
• Polarizability: 24.981611 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.722

Product Information

• Purity: 95%