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

C6H6ClF3N2O2S — CID 164872258

IUPAC4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride
SMILESCc1cn(CC(F)(F)F)nc1S(=O)(=O)Cl
InChIInChI=1S/C6H6ClF3N2O2S/c1-4-2-12(3-6(8,9)10)11-5(4)15(7,13)14/h2H,3H2,1H3
InChIKeyKRBQPLGWQYAPOY-UHFFFAOYSA-N
MW262.64 g/mol
LogP1.68
Rot. Bonds2

About 4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride

4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride (PubChem CID 164872258) has the molecular formula C6H6ClF3N2O2S and a molecular weight of 262.64 g/mol. Its IUPAC name is 4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride
PubChem CID164872258
Molecular FormulaC6H6ClF3N2O2S
Molecular Weight262.64 g/mol
Exact Mass261.98
IUPAC Name4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride
SMILESCc1cn(CC(F)(F)F)nc1S(=O)(=O)Cl
InChIInChI=1S/C6H6ClF3N2O2S/c1-4-2-12(3-6(8,9)10)11-5(4)15(7,13)14/h2H,3H2,1H3
InChIKeyKRBQPLGWQYAPOY-UHFFFAOYSA-N
XLogP1.68
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.64
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride?
The IUPAC name of 4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride (CID 164872258) is 4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride.
What is the SMILES notation for 4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride?
The canonical SMILES for 4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride is Cc1cn(CC(F)(F)F)nc1S(=O)(=O)Cl.
What is the InChIKey of 4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride?
The InChIKey is KRBQPLGWQYAPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2O2S/c1-4-2-12(3-6(8,9)10)11-5(4)15(7,13)14/h2H,3H2,1H3.
What are the key properties of 4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride?
4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride has a molecular weight of 262.64 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride is sourced from PubChem (CID 164872258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).