[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate

C16H10F3NO5S — CID 52932785

IUPAC[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(-c2ccccc2C(F)(F)F)c(=O)oc2cccnc12
InChIInChI=1S/C16H10F3NO5S/c1-26(22,23)25-14-12(9-5-2-3-6-10(9)16(17,18)19)15(21)24-11-7-4-8-20-13(11)14/h2-8H,1H3
InChIKeyHJXUUMIZZJMCHF-UHFFFAOYSA-N
MW385.32 g/mol
LogP3.21
Rot. Bonds3

About [2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate

[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate (PubChem CID 52932785) has the molecular formula C16H10F3NO5S and a molecular weight of 385.32 g/mol. Its IUPAC name is [2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate
PubChem CID52932785
Molecular FormulaC16H10F3NO5S
Molecular Weight385.32 g/mol
Exact Mass385.02
IUPAC Name[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(-c2ccccc2C(F)(F)F)c(=O)oc2cccnc12
InChIInChI=1S/C16H10F3NO5S/c1-26(22,23)25-14-12(9-5-2-3-6-10(9)16(17,18)19)15(21)24-11-7-4-8-20-13(11)14/h2-8H,1H3
InChIKeyHJXUUMIZZJMCHF-UHFFFAOYSA-N
XLogP3.21
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate?
The IUPAC name of [2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate (CID 52932785) is [2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate.
What is the SMILES notation for [2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate?
The canonical SMILES for [2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate is CS(=O)(=O)Oc1c(-c2ccccc2C(F)(F)F)c(=O)oc2cccnc12.
What is the InChIKey of [2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate?
The InChIKey is HJXUUMIZZJMCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO5S/c1-26(22,23)25-14-12(9-5-2-3-6-10(9)16(17,18)19)15(21)24-11-7-4-8-20-13(11)14/h2-8H,1H3.
What are the key properties of [2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate?
[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate has a molecular weight of 385.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate is sourced from PubChem (CID 52932785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).