6-[4-(trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide

C14H8F3NO3S — CID 162650591

IUPAC6-[4-(trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3ccc(C(F)(F)F)cc3)cnc2O1
InChIInChI=1S/C14H8F3NO3S/c15-14(16,17)12-3-1-9(2-4-12)11-7-10-5-6-22(19,20)21-13(10)18-8-11/h1-8H
InChIKeyWLXAVZGEPMKPOR-UHFFFAOYSA-N
MW327.28 g/mol
LogP3.46
Rot. Bonds1

About 6-[4-(trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide

6-[4-(trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide (PubChem CID 162650591) has the molecular formula C14H8F3NO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is 6-[4-(trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide.

Molecular Properties

Compound Name6-[4-(trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide
PubChem CID162650591
Molecular FormulaC14H8F3NO3S
Molecular Weight327.28 g/mol
Exact Mass327.02
IUPAC Name6-[4-(trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3ccc(C(F)(F)F)cc3)cnc2O1
InChIInChI=1S/C14H8F3NO3S/c15-14(16,17)12-3-1-9(2-4-12)11-7-10-5-6-22(19,20)21-13(10)18-8-11/h1-8H
InChIKeyWLXAVZGEPMKPOR-UHFFFAOYSA-N
XLogP3.46
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-[4-(trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide?
The IUPAC name of 6-[4-(trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide (CID 162650591) is 6-[4-(trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide.
What is the SMILES notation for 6-[4-(trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide?
The canonical SMILES for 6-[4-(trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide is O=S1(=O)C=Cc2cc(-c3ccc(C(F)(F)F)cc3)cnc2O1.
What is the InChIKey of 6-[4-(trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide?
The InChIKey is WLXAVZGEPMKPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO3S/c15-14(16,17)12-3-1-9(2-4-12)11-7-10-5-6-22(19,20)21-13(10)18-8-11/h1-8H.
What are the key properties of 6-[4-(trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide?
6-[4-(trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide has a molecular weight of 327.28 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide is sourced from PubChem (CID 162650591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).