(4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate

C14H10F3NO3S — CID 10735103

IUPAC(4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)nc2c1Cc1ccccc1-2
InChIInChI=1S/C14H10F3NO3S/c1-8-6-12(21-22(19,20)14(15,16)17)18-13-10-5-3-2-4-9(10)7-11(8)13/h2-6H,7H2,1H3
InChIKeyWUVZNVILUXCFDJ-UHFFFAOYSA-N
MW329.30 g/mol
LogP3.19
Rot. Bonds2

About (4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate

(4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate (PubChem CID 10735103) has the molecular formula C14H10F3NO3S and a molecular weight of 329.30 g/mol. Its IUPAC name is (4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate
PubChem CID10735103
Molecular FormulaC14H10F3NO3S
Molecular Weight329.30 g/mol
Exact Mass329.03
IUPAC Name(4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)nc2c1Cc1ccccc1-2
InChIInChI=1S/C14H10F3NO3S/c1-8-6-12(21-22(19,20)14(15,16)17)18-13-10-5-3-2-4-9(10)7-11(8)13/h2-6H,7H2,1H3
InChIKeyWUVZNVILUXCFDJ-UHFFFAOYSA-N
XLogP3.19
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 53.19
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 (4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate (CID 10735103) is (4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)nc2c1Cc1ccccc1-2.
What is the InChIKey of (4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate?
The InChIKey is WUVZNVILUXCFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3S/c1-8-6-12(21-22(19,20)14(15,16)17)18-13-10-5-3-2-4-9(10)7-11(8)13/h2-6H,7H2,1H3.
What are the key properties of (4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate?
(4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate has a molecular weight of 329.30 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10735103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).