[5-chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate

C13H9ClF3NO3S — CID 134956178

IUPAC[5-chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate
SMILESCc1ccccc1-c1cc(Cl)cnc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H9ClF3NO3S/c1-8-4-2-3-5-10(8)11-6-9(14)7-18-12(11)21-22(19,20)13(15,16)17/h2-7H,1H3
InChIKeyVUJMIWOXJNDBPC-UHFFFAOYSA-N
MW351.73 g/mol
LogP3.94
Rot. Bonds3

About [5-chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate

[5-chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 134956178) has the molecular formula C13H9ClF3NO3S and a molecular weight of 351.73 g/mol. Its IUPAC name is [5-chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate
PubChem CID134956178
Molecular FormulaC13H9ClF3NO3S
Molecular Weight351.73 g/mol
Exact Mass350.99
IUPAC Name[5-chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate
SMILESCc1ccccc1-c1cc(Cl)cnc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H9ClF3NO3S/c1-8-4-2-3-5-10(8)11-6-9(14)7-18-12(11)21-22(19,20)13(15,16)17/h2-7H,1H3
InChIKeyVUJMIWOXJNDBPC-UHFFFAOYSA-N
XLogP3.94
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.73
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [5-chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate (CID 134956178) is [5-chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [5-chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate is Cc1ccccc1-c1cc(Cl)cnc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [5-chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is VUJMIWOXJNDBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO3S/c1-8-4-2-3-5-10(8)11-6-9(14)7-18-12(11)21-22(19,20)13(15,16)17/h2-7H,1H3.
What are the key properties of [5-chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate?
[5-chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 351.73 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 134956178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).