1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride

C5H4ClF3N2O2S — CID 19622855

IUPAC1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C5H4ClF3N2O2S/c6-14(12,13)4-1-10-11(2-4)3-5(7,8)9/h1-2H,3H2
InChIKeyAPYOSJHRHDKPEH-UHFFFAOYSA-N
MW248.61 g/mol
LogP1.37
Rot. Bonds2

About 1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride

1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride (PubChem CID 19622855) has the molecular formula C5H4ClF3N2O2S and a molecular weight of 248.61 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride
PubChem CID19622855
Molecular FormulaC5H4ClF3N2O2S
Molecular Weight248.61 g/mol
Exact Mass247.96
IUPAC Name1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C5H4ClF3N2O2S/c6-14(12,13)4-1-10-11(2-4)3-5(7,8)9/h1-2H,3H2
InChIKeyAPYOSJHRHDKPEH-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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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride (CID 19622855) is 1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride is O=S(=O)(Cl)c1cnn(CC(F)(F)F)c1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is APYOSJHRHDKPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3N2O2S/c6-14(12,13)4-1-10-11(2-4)3-5(7,8)9/h1-2H,3H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride?
1-(2,2,2-trifluoroethyl)pyrazole-4-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-4-sulfonyl chloride is sourced from PubChem (CID 19622855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).