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

• ChemBase ID: 309530
• Molecular Formular: C8H4ClF3N2O3S
• Molecular Mass: 300.6421696
• Monoisotopic Mass: 299.95832534
• SMILES: S(=O)(=O)(c1oc(c2cc(C(F)(F)F)[nH]n2)cc1)Cl
• Canonical SMILES: FC(c1[nH]nc(c1)c1ccc(o1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C8H4ClF3N2O3S/c9-18(15,16)7-2-1-5(17-7)4-3-6(14-13-4)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: JKKPWWOZBLIASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502879

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2040448
• LogD (pH = 7.4): 2.1925852
• Log P: 2.2041957
• Molar Refractivity: 56.1992 cm^3
• Polarizability: 22.551764 Å^3
• Polar Surface Area: 75.96 Å^2