(1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate

C15H11F3N2O3S — CID 90538358

IUPAC(1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate
SMILESCn1cnc2cc(OS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C15H11F3N2O3S/c1-20-9-19-13-8-11(5-6-14(13)20)23-24(21,22)12-4-2-3-10(7-12)15(16,17)18/h2-9H,1H3
InChIKeyDYQSTZKJSMLGND-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.36
Rot. Bonds3

About (1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate

(1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate (PubChem CID 90538358) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate
PubChem CID90538358
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC Name(1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate
SMILESCn1cnc2cc(OS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C15H11F3N2O3S/c1-20-9-19-13-8-11(5-6-14(13)20)23-24(21,22)12-4-2-3-10(7-12)15(16,17)18/h2-9H,1H3
InChIKeyDYQSTZKJSMLGND-UHFFFAOYSA-N
XLogP3.36
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate
CID 90538347
(4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate
CID 24656913
(1-methylbenzimidazol-5-yl) propane-2-sulfonate
CID 90538357
(3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate
CID 31481311
[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 11243986
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate
CID 3419088
[4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5064565
potassium [3-(trifluoromethyl)phenyl]sulfonylazanide
CID 131721326
[3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 31774395
[3-[[[2-(4-chlorophenoxy)acetyl]-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775390
(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 31776008
[3-[[benzylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3538136

Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate (CID 90538358) is (1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate is Cn1cnc2cc(OS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of (1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is DYQSTZKJSMLGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c1-20-9-19-13-8-11(5-6-14(13)20)23-24(21,22)12-4-2-3-10(7-12)15(16,17)18/h2-9H,1H3.
What are the key properties of (1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate?
(1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 356.33 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 90538358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).