2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-sulfonyl chloride

• ChemBase ID: 309563
• Molecular Formular: C9H6ClF3N2O3S
• Molecular Mass: 314.6687496
• Monoisotopic Mass: 313.9739754
• SMILES: c1(S(=O)(=O)Cl)cc(c2cc(C(F)(F)F)[nH]n2)oc1C
• Canonical SMILES: Cc1oc(cc1S(=O)(=O)Cl)c1n[nH]c(c1)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3N2O3S/c1-4-7(19(10,16)17)3-6(18-4)5-2-8(15-14-5)9(11,12)13/h2-3H,1H3,(H,14,15)
• InChIKey: GTYGOQGWMJHOQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-sulfonyl chloride
• IUPAC Traditional name: 2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-sulfonyl chloride
• Synonyms: 2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-furansulfonyl chloride

Database IDs

• MDL Number: MFCD20502884

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3143632
• LogD (pH = 7.4): 2.3066592
• Log P: 2.314466
• Molar Refractivity: 62.0956 cm^3
• Polarizability: 24.259083 Å^3
• Polar Surface Area: 75.96 Å^2