5-(benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole

C11H9F3N2O2S2 — CID 57134946

IUPAC5-(benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole
SMILESCSn1nc(C(F)(F)F)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H9F3N2O2S2/c1-19-16-10(7-9(15-16)11(12,13)14)20(17,18)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyVHJVYKOSFXSBDJ-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.86
Rot. Bonds3

About 5-(benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole

5-(benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole (PubChem CID 57134946) has the molecular formula C11H9F3N2O2S2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole
PubChem CID57134946
Molecular FormulaC11H9F3N2O2S2
Molecular Weight322.33 g/mol
Exact Mass322.01
IUPAC Name5-(benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole
SMILESCSn1nc(C(F)(F)F)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H9F3N2O2S2/c1-19-16-10(7-9(15-16)11(12,13)14)20(17,18)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyVHJVYKOSFXSBDJ-UHFFFAOYSA-N
XLogP2.86
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole (CID 57134946) is 5-(benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole is CSn1nc(C(F)(F)F)cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole?
The InChIKey is VHJVYKOSFXSBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2S2/c1-19-16-10(7-9(15-16)11(12,13)14)20(17,18)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 5-(benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole?
5-(benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole has a molecular weight of 322.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 57134946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).