1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride

C7H8ClF3N2O3S — CID 61490303

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnn(CCOCC(F)(F)F)c1
InChIInChI=1S/C7H8ClF3N2O3S/c8-17(14,15)6-3-12-13(4-6)1-2-16-5-7(9,10)11/h3-4H,1-2,5H2
InChIKeyQEDYWPJGSWDALU-UHFFFAOYSA-N
MW292.67 g/mol
LogP1.39
Rot. Bonds5

About 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride

1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride (PubChem CID 61490303) has the molecular formula C7H8ClF3N2O3S and a molecular weight of 292.67 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride
PubChem CID61490303
Molecular FormulaC7H8ClF3N2O3S
Molecular Weight292.67 g/mol
Exact Mass291.99
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnn(CCOCC(F)(F)F)c1
InChIInChI=1S/C7H8ClF3N2O3S/c8-17(14,15)6-3-12-13(4-6)1-2-16-5-7(9,10)11/h3-4H,1-2,5H2
InChIKeyQEDYWPJGSWDALU-UHFFFAOYSA-N
XLogP1.39
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.67
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride (CID 61490303) is 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride is O=S(=O)(Cl)c1cnn(CCOCC(F)(F)F)c1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride?
The InChIKey is QEDYWPJGSWDALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N2O3S/c8-17(14,15)6-3-12-13(4-6)1-2-16-5-7(9,10)11/h3-4H,1-2,5H2.
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride?
1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride has a molecular weight of 292.67 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 61490303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).