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

C11H8ClF3N2O3S — CID 2807899

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
SMILESCn1nc(C(F)(F)F)cc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClF3N2O3S/c1-17-10(6-9(16-17)11(13,14)15)20-21(18,19)8-4-2-7(12)3-5-8/h2-6H,1H3
InChIKeyNTBZGVZNWCTMAX-UHFFFAOYSA-N
MW340.71 g/mol
LogP2.86
Rot. Bonds3

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

[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-chlorobenzenesulfonate (PubChem CID 2807899) has the molecular formula C11H8ClF3N2O3S and a molecular weight of 340.71 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
PubChem CID2807899
Molecular FormulaC11H8ClF3N2O3S
Molecular Weight340.71 g/mol
Exact Mass339.99
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
SMILESCn1nc(C(F)(F)F)cc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClF3N2O3S/c1-17-10(6-9(16-17)11(13,14)15)20-21(18,19)8-4-2-7(12)3-5-8/h2-6H,1H3
InChIKeyNTBZGVZNWCTMAX-UHFFFAOYSA-N
XLogP2.86
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.71
LogP ≤ 52.86
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-chlorobenzenesulfonate?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-chlorobenzenesulfonate (CID 2807899) is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-chlorobenzenesulfonate?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-chlorobenzenesulfonate is Cn1nc(C(F)(F)F)cc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-chlorobenzenesulfonate?
The InChIKey is NTBZGVZNWCTMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2O3S/c1-17-10(6-9(16-17)11(13,14)15)20-21(18,19)8-4-2-7(12)3-5-8/h2-6H,1H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-chlorobenzenesulfonate?
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-chlorobenzenesulfonate has a molecular weight of 340.71 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 [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 2807899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).