1-(2-ethylsulfinylphenyl)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole

C15H13F7N2O2S — CID 156732761

IUPAC1-(2-ethylsulfinylphenyl)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole
SMILESCCS(=O)c1ccccc1-n1ccc(OCC(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C15H13F7N2O2S/c1-2-27(25)11-6-4-3-5-10(11)24-8-7-12(23-24)26-9-13(16,17)14(18,19)15(20,21)22/h3-8H,2,9H2,1H3
InChIKeyZURCBTIUJWPWIV-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.21
Rot. Bonds7

About 1-(2-ethylsulfinylphenyl)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole

1-(2-ethylsulfinylphenyl)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole (PubChem CID 156732761) has the molecular formula C15H13F7N2O2S and a molecular weight of 418.33 g/mol. Its IUPAC name is 1-(2-ethylsulfinylphenyl)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole.

Molecular Properties

Compound Name1-(2-ethylsulfinylphenyl)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole
PubChem CID156732761
Molecular FormulaC15H13F7N2O2S
Molecular Weight418.33 g/mol
Exact Mass418.06
IUPAC Name1-(2-ethylsulfinylphenyl)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole
SMILESCCS(=O)c1ccccc1-n1ccc(OCC(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C15H13F7N2O2S/c1-2-27(25)11-6-4-3-5-10(11)24-8-7-12(23-24)26-9-13(16,17)14(18,19)15(20,21)22/h3-8H,2,9H2,1H3
InChIKeyZURCBTIUJWPWIV-UHFFFAOYSA-N
XLogP4.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfinylphenyl)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole?
The IUPAC name of 1-(2-ethylsulfinylphenyl)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole (CID 156732761) is 1-(2-ethylsulfinylphenyl)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole.
What is the SMILES notation for 1-(2-ethylsulfinylphenyl)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole?
The canonical SMILES for 1-(2-ethylsulfinylphenyl)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole is CCS(=O)c1ccccc1-n1ccc(OCC(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 1-(2-ethylsulfinylphenyl)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole?
The InChIKey is ZURCBTIUJWPWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F7N2O2S/c1-2-27(25)11-6-4-3-5-10(11)24-8-7-12(23-24)26-9-13(16,17)14(18,19)15(20,21)22/h3-8H,2,9H2,1H3.
What are the key properties of 1-(2-ethylsulfinylphenyl)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole?
1-(2-ethylsulfinylphenyl)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole has a molecular weight of 418.33 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfinylphenyl)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole is sourced from PubChem (CID 156732761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).