[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate

C12H8F6N2O3S — CID 2807897

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate
SMILESCn1nc(C(F)(F)F)cc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F6N2O3S/c1-20-10(6-9(19-20)12(16,17)18)23-24(21,22)8-4-2-7(3-5-8)11(13,14)15/h2-6H,1H3
InChIKeyIBTVUWXVJVOORJ-UHFFFAOYSA-N
MW374.26 g/mol
LogP3.23
Rot. Bonds3

About [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate

[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 2807897) has the molecular formula C12H8F6N2O3S and a molecular weight of 374.26 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID2807897
Molecular FormulaC12H8F6N2O3S
Molecular Weight374.26 g/mol
Exact Mass374.02
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate
SMILESCn1nc(C(F)(F)F)cc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F6N2O3S/c1-20-10(6-9(19-20)12(16,17)18)23-24(21,22)8-4-2-7(3-5-8)11(13,14)15/h2-6H,1H3
InChIKeyIBTVUWXVJVOORJ-UHFFFAOYSA-N
XLogP3.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate (CID 2807897) is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate is Cn1nc(C(F)(F)F)cc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is IBTVUWXVJVOORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N2O3S/c1-20-10(6-9(19-20)12(16,17)18)23-24(21,22)8-4-2-7(3-5-8)11(13,14)15/h2-6H,1H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate?
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 374.26 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 2807897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).