[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-(trifluoromethyl)benzenesulfonate

C12H7ClF6N2O3S — CID 12056628

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-(trifluoromethyl)benzenesulfonate
SMILESCn1nc(C(F)(F)F)cc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H7ClF6N2O3S/c1-21-10(5-9(20-21)12(17,18)19)24-25(22,23)8-3-2-6(4-7(8)13)11(14,15)16/h2-5H,1H3
InChIKeyWXKZFPZLMGGXFH-UHFFFAOYSA-N
MW408.71 g/mol
LogP3.88
Rot. Bonds3

About [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-(trifluoromethyl)benzenesulfonate

[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-(trifluoromethyl)benzenesulfonate (PubChem CID 12056628) has the molecular formula C12H7ClF6N2O3S and a molecular weight of 408.71 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-(trifluoromethyl)benzenesulfonate
PubChem CID12056628
Molecular FormulaC12H7ClF6N2O3S
Molecular Weight408.71 g/mol
Exact Mass407.98
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-(trifluoromethyl)benzenesulfonate
SMILESCn1nc(C(F)(F)F)cc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H7ClF6N2O3S/c1-21-10(5-9(20-21)12(17,18)19)24-25(22,23)8-3-2-6(4-7(8)13)11(14,15)16/h2-5H,1H3
InChIKeyWXKZFPZLMGGXFH-UHFFFAOYSA-N
XLogP3.88
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.71
LogP ≤ 53.88
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] 2-chloro-4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-(trifluoromethyl)benzenesulfonate (CID 12056628) is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-(trifluoromethyl)benzenesulfonate is Cn1nc(C(F)(F)F)cc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-(trifluoromethyl)benzenesulfonate?
The InChIKey is WXKZFPZLMGGXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF6N2O3S/c1-21-10(5-9(20-21)12(17,18)19)24-25(22,23)8-3-2-6(4-7(8)13)11(14,15)16/h2-5H,1H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-(trifluoromethyl)benzenesulfonate?
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-(trifluoromethyl)benzenesulfonate has a molecular weight of 408.71 g/mol, XLogP of 3.88, 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] 2-chloro-4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 12056628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).