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

C12H11F3N2O3S — CID 44543018

IUPAC[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C(F)(F)F)n(C)n2)cc1
InChIInChI=1S/C12H11F3N2O3S/c1-8-3-5-9(6-4-8)21(18,19)20-11-7-10(12(13,14)15)17(2)16-11/h3-7H,1-2H3
InChIKeyIDEXLKIRFJTREJ-UHFFFAOYSA-N
MW320.29 g/mol
LogP2.52
Rot. Bonds3

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

[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] 4-methylbenzenesulfonate (PubChem CID 44543018) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] 4-methylbenzenesulfonate
PubChem CID44543018
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C(F)(F)F)n(C)n2)cc1
InChIInChI=1S/C12H11F3N2O3S/c1-8-3-5-9(6-4-8)21(18,19)20-11-7-10(12(13,14)15)17(2)16-11/h3-7H,1-2H3
InChIKeyIDEXLKIRFJTREJ-UHFFFAOYSA-N
XLogP2.52
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.52
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-5-(trifluoromethyl)pyrazol-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] 4-methylbenzenesulfonate (CID 44543018) is [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(C(F)(F)F)n(C)n2)cc1.
What is the InChIKey of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] 4-methylbenzenesulfonate?
The InChIKey is IDEXLKIRFJTREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c1-8-3-5-9(6-4-8)21(18,19)20-11-7-10(12(13,14)15)17(2)16-11/h3-7H,1-2H3.
What are the key properties of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] 4-methylbenzenesulfonate?
[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] 4-methylbenzenesulfonate has a molecular weight of 320.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 44543018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).