1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride

C5H4ClF3N2O2S — CID 66509474

IUPAC1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C5H4ClF3N2O2S/c6-14(12,13)4-1-2-11(10-4)3-5(7,8)9/h1-2H,3H2
InChIKeyLHEWERHADPJETO-UHFFFAOYSA-N
MW248.61 g/mol
LogP1.37
Rot. Bonds2

About 1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride

1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride (PubChem CID 66509474) has the molecular formula C5H4ClF3N2O2S and a molecular weight of 248.61 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride
PubChem CID66509474
Molecular FormulaC5H4ClF3N2O2S
Molecular Weight248.61 g/mol
Exact Mass247.96
IUPAC Name1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C5H4ClF3N2O2S/c6-14(12,13)4-1-2-11(10-4)3-5(7,8)9/h1-2H,3H2
InChIKeyLHEWERHADPJETO-UHFFFAOYSA-N
XLogP1.37
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.61
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-1H-pyrazole-3-sulfonyl chloride
CID 13474466
1-methyl-1H-pyrazole-3-sulfonamide
CID 14835643
1-ethyl-1H-pyrazole-5-sulfonyl chloride
CID 18981633
1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonyl chloride
CID 19622855
1-(2,2-difluoroethyl)-1H-pyrazole-4-sulfonyl chloride
CID 19622857
1-methyl-1H-pyrazole-5-sulfonamide
CID 22420731
1-Methyl-1H-pyrazole-5-sulfonyl chloride
CID 22472621
1-(propan-2-yl)-1H-pyrazole-5-sulfonyl chloride
CID 45923687
1-ethyl-1H-pyrazole-3-sulfonyl chloride
CID 66509456
1H-Pyrazole-3-sulfonyl chloride, 1-(1-methylethyl)-
CID 66509457
1-(methoxymethyl)-1H-pyrazole-5-sulfonyl chloride
CID 75481045
1-(2-fluoroethyl)-1H-pyrazole-4-sulfonyl chloride
CID 80694809

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride?
The IUPAC name of 1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride (CID 66509474) is 1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride is O=S(=O)(Cl)c1ccn(CC(F)(F)F)n1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride?
The InChIKey is LHEWERHADPJETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3N2O2S/c6-14(12,13)4-1-2-11(10-4)3-5(7,8)9/h1-2H,3H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride?
1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride has a molecular weight of 248.61 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride is sourced from PubChem (CID 66509474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).