[4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl] trifluoromethanesulfonate

C19H13F7N2O5S2 — CID 22316867

IUPAC[4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H13F7N2O5S2/c1-10-7-11(3-5-15(10)33-35(31,32)19(24,25)26)14-9-17(18(21,22)23)27-28(14)12-4-6-16(13(20)8-12)34(2,29)30/h3-9H,1-2H3
InChIKeyUHJLOAXORXISDA-UHFFFAOYSA-N
MW546.44 g/mol
LogP4.64
Rot. Bonds5

About [4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl] trifluoromethanesulfonate

[4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl] trifluoromethanesulfonate (PubChem CID 22316867) has the molecular formula C19H13F7N2O5S2 and a molecular weight of 546.44 g/mol. Its IUPAC name is [4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl] trifluoromethanesulfonate
PubChem CID22316867
Molecular FormulaC19H13F7N2O5S2
Molecular Weight546.44 g/mol
Exact Mass546.02
IUPAC Name[4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H13F7N2O5S2/c1-10-7-11(3-5-15(10)33-35(31,32)19(24,25)26)14-9-17(18(21,22)23)27-28(14)12-4-6-16(13(20)8-12)34(2,29)30/h3-9H,1-2H3
InChIKeyUHJLOAXORXISDA-UHFFFAOYSA-N
XLogP4.64
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl] trifluoromethanesulfonate (CID 22316867) is [4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl] trifluoromethanesulfonate is Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl] trifluoromethanesulfonate?
The InChIKey is UHJLOAXORXISDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F7N2O5S2/c1-10-7-11(3-5-15(10)33-35(31,32)19(24,25)26)14-9-17(18(21,22)23)27-28(14)12-4-6-16(13(20)8-12)34(2,29)30/h3-9H,1-2H3.
What are the key properties of [4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl] trifluoromethanesulfonate?
[4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl] trifluoromethanesulfonate has a molecular weight of 546.44 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22316867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).