[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-(trifluoromethoxy)benzenesulfonate

C19H10ClF3N2O5S — CID 83290166

IUPAC[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-(trifluoromethoxy)benzenesulfonate
SMILESO=S(=O)(Oc1cc(Cl)ccc1-c1nc2ncccc2o1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C19H10ClF3N2O5S/c20-11-7-8-12(18-25-17-14(28-18)5-3-9-24-17)15(10-11)30-31(26,27)16-6-2-1-4-13(16)29-19(21,22)23/h1-10H
InChIKeyWAJXXGLBSULPEQ-UHFFFAOYSA-N
MW470.81 g/mol
LogP5.21
Rot. Bonds5

About [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-(trifluoromethoxy)benzenesulfonate

[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-(trifluoromethoxy)benzenesulfonate (PubChem CID 83290166) has the molecular formula C19H10ClF3N2O5S and a molecular weight of 470.81 g/mol. Its IUPAC name is [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-(trifluoromethoxy)benzenesulfonate
PubChem CID83290166
Molecular FormulaC19H10ClF3N2O5S
Molecular Weight470.81 g/mol
Exact Mass470.00
IUPAC Name[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-(trifluoromethoxy)benzenesulfonate
SMILESO=S(=O)(Oc1cc(Cl)ccc1-c1nc2ncccc2o1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C19H10ClF3N2O5S/c20-11-7-8-12(18-25-17-14(28-18)5-3-9-24-17)15(10-11)30-31(26,27)16-6-2-1-4-13(16)29-19(21,22)23/h1-10H
InChIKeyWAJXXGLBSULPEQ-UHFFFAOYSA-N
XLogP5.21
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.81
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-(trifluoromethoxy)benzenesulfonate (CID 83290166) is [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-(trifluoromethoxy)benzenesulfonate is O=S(=O)(Oc1cc(Cl)ccc1-c1nc2ncccc2o1)c1ccccc1OC(F)(F)F.
What is the InChIKey of [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-(trifluoromethoxy)benzenesulfonate?
The InChIKey is WAJXXGLBSULPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N2O5S/c20-11-7-8-12(18-25-17-14(28-18)5-3-9-24-17)15(10-11)30-31(26,27)16-6-2-1-4-13(16)29-19(21,22)23/h1-10H.
What are the key properties of [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-(trifluoromethoxy)benzenesulfonate?
[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-(trifluoromethoxy)benzenesulfonate has a molecular weight of 470.81 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 83290166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).