[3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate

C15H13ClF3NO3S — CID 175749835

IUPAC[3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate
SMILESCc1cc(C)c(-c2cccc(Cl)n2)c(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H13ClF3NO3S/c1-8-7-9(2)14(23-24(21,22)15(17,18)19)10(3)13(8)11-5-4-6-12(16)20-11/h4-7H,1-3H3
InChIKeyAYGHPIKGHRLWNB-UHFFFAOYSA-N
MW379.79 g/mol
LogP4.56
Rot. Bonds3

About [3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate

[3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate (PubChem CID 175749835) has the molecular formula C15H13ClF3NO3S and a molecular weight of 379.79 g/mol. Its IUPAC name is [3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate
PubChem CID175749835
Molecular FormulaC15H13ClF3NO3S
Molecular Weight379.79 g/mol
Exact Mass379.03
IUPAC Name[3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate
SMILESCc1cc(C)c(-c2cccc(Cl)n2)c(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H13ClF3NO3S/c1-8-7-9(2)14(23-24(21,22)15(17,18)19)10(3)13(8)11-5-4-6-12(16)20-11/h4-7H,1-3H3
InChIKeyAYGHPIKGHRLWNB-UHFFFAOYSA-N
XLogP4.56
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate (CID 175749835) is [3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate is Cc1cc(C)c(-c2cccc(Cl)n2)c(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate?
The InChIKey is AYGHPIKGHRLWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO3S/c1-8-7-9(2)14(23-24(21,22)15(17,18)19)10(3)13(8)11-5-4-6-12(16)20-11/h4-7H,1-3H3.
What are the key properties of [3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate?
[3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate has a molecular weight of 379.79 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 175749835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).