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

C14H8F3NO4S — CID 162646445

IUPAC6-[4-(trifluoromethoxy)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3ccc(OC(F)(F)F)cc3)cnc2O1
InChIInChI=1S/C14H8F3NO4S/c15-14(16,17)21-12-3-1-9(2-4-12)11-7-10-5-6-23(19,20)22-13(10)18-8-11/h1-8H
InChIKeyWTWOOTOUPJQVDE-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.34
Rot. Bonds2

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

6-[4-(trifluoromethoxy)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide (PubChem CID 162646445) has the molecular formula C14H8F3NO4S and a molecular weight of 343.28 g/mol. Its IUPAC name is 6-[4-(trifluoromethoxy)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide.

Molecular Properties

Compound Name6-[4-(trifluoromethoxy)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide
PubChem CID162646445
Molecular FormulaC14H8F3NO4S
Molecular Weight343.28 g/mol
Exact Mass343.01
IUPAC Name6-[4-(trifluoromethoxy)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3ccc(OC(F)(F)F)cc3)cnc2O1
InChIInChI=1S/C14H8F3NO4S/c15-14(16,17)21-12-3-1-9(2-4-12)11-7-10-5-6-23(19,20)22-13(10)18-8-11/h1-8H
InChIKeyWTWOOTOUPJQVDE-UHFFFAOYSA-N
XLogP3.34
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-N-[3-(4-methoxyphenyl)pyridin-4-yl]methanesulfonamide
CID 137634324
3-(4-Methylsulfonylphenyl)-2-phenoxy-5-(trifluoromethyl)pyridine
CID 44292803
3-(4-Trifluoromethoxybenzylidene)anabaseine
CID 46702380
6-[4-(Trifluoromethyl)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide
CID 162650591
6-(4-Methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide
CID 162653079
6-(4-Phenylphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide
CID 162655206
6-Phenyloxathiino[6,5-b]pyridine 2,2-dioxide
CID 162671950
6-(3-Methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide
CID 162675433
3-(4-Methoxyphenyl)pyridine
CID 4133192
4-(4-Methoxyphenyl)pyridine
CID 603813
3-[3-Fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyridine
CID 135293557
5-Propyl-2-[4-(trifluoromethoxy)phenyl]pyridine
CID 836141

Frequently Asked Questions

What is the IUPAC name of 6-[4-(trifluoromethoxy)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide?
The IUPAC name of 6-[4-(trifluoromethoxy)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide (CID 162646445) is 6-[4-(trifluoromethoxy)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide.
What is the SMILES notation for 6-[4-(trifluoromethoxy)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide?
The canonical SMILES for 6-[4-(trifluoromethoxy)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide is O=S1(=O)C=Cc2cc(-c3ccc(OC(F)(F)F)cc3)cnc2O1.
What is the InChIKey of 6-[4-(trifluoromethoxy)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide?
The InChIKey is WTWOOTOUPJQVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO4S/c15-14(16,17)21-12-3-1-9(2-4-12)11-7-10-5-6-23(19,20)22-13(10)18-8-11/h1-8H.
What are the key properties of 6-[4-(trifluoromethoxy)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide?
6-[4-(trifluoromethoxy)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide has a molecular weight of 343.28 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(trifluoromethoxy)phenyl]oxathiino[6,5-b]pyridine 2,2-dioxide is sourced from PubChem (CID 162646445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).