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

C15H13F7N2O3S — CID 156732749

IUPAC1-(2-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole
SMILESCCS(=O)(=O)c1ccccc1-n1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C15H13F7N2O3S/c1-2-28(25,26)12-6-4-3-5-11(12)24-8-10(7-23-24)27-9-13(16,17)14(18,19)15(20,21)22/h3-8H,2,9H2,1H3
InChIKeyIIZZXACZIYOERB-UHFFFAOYSA-N
MW434.33 g/mol
LogP3.88
Rot. Bonds7

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

1-(2-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole (PubChem CID 156732749) has the molecular formula C15H13F7N2O3S and a molecular weight of 434.33 g/mol. Its IUPAC name is 1-(2-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole.

Molecular Properties

Compound Name1-(2-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole
PubChem CID156732749
Molecular FormulaC15H13F7N2O3S
Molecular Weight434.33 g/mol
Exact Mass434.05
IUPAC Name1-(2-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole
SMILESCCS(=O)(=O)c1ccccc1-n1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C15H13F7N2O3S/c1-2-28(25,26)12-6-4-3-5-11(12)24-8-10(7-23-24)27-9-13(16,17)14(18,19)15(20,21)22/h3-8H,2,9H2,1H3
InChIKeyIIZZXACZIYOERB-UHFFFAOYSA-N
XLogP3.88
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole?
The IUPAC name of 1-(2-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole (CID 156732749) is 1-(2-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole.
What is the SMILES notation for 1-(2-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole?
The canonical SMILES for 1-(2-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole is CCS(=O)(=O)c1ccccc1-n1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 1-(2-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole?
The InChIKey is IIZZXACZIYOERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F7N2O3S/c1-2-28(25,26)12-6-4-3-5-11(12)24-8-10(7-23-24)27-9-13(16,17)14(18,19)15(20,21)22/h3-8H,2,9H2,1H3.
What are the key properties of 1-(2-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole?
1-(2-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole has a molecular weight of 434.33 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole is sourced from PubChem (CID 156732749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).