6-[3-(trifluoromethyl)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide

C15H9F3O3S — CID 118729384

IUPAC6-[3-(trifluoromethyl)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3cccc(C(F)(F)F)c3)ccc2O1
InChIInChI=1S/C15H9F3O3S/c16-15(17,18)13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-22(19,20)21-14/h1-9H
InChIKeyFQHGEPUFTBCJNW-UHFFFAOYSA-N
MW326.30 g/mol
LogP4.07
Rot. Bonds1

About 6-[3-(trifluoromethyl)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide

6-[3-(trifluoromethyl)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 118729384) has the molecular formula C15H9F3O3S and a molecular weight of 326.30 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID118729384
Molecular FormulaC15H9F3O3S
Molecular Weight326.30 g/mol
Exact Mass326.02
IUPAC Name6-[3-(trifluoromethyl)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3cccc(C(F)(F)F)c3)ccc2O1
InChIInChI=1S/C15H9F3O3S/c16-15(17,18)13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-22(19,20)21-14/h1-9H
InChIKeyFQHGEPUFTBCJNW-UHFFFAOYSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(trifluoromethyl)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 6-[3-(trifluoromethyl)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide (CID 118729384) is 6-[3-(trifluoromethyl)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 6-[3-(trifluoromethyl)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide is O=S1(=O)C=Cc2cc(-c3cccc(C(F)(F)F)c3)ccc2O1.
What is the InChIKey of 6-[3-(trifluoromethyl)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is FQHGEPUFTBCJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3O3S/c16-15(17,18)13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-22(19,20)21-14/h1-9H.
What are the key properties of 6-[3-(trifluoromethyl)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide?
6-[3-(trifluoromethyl)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 326.30 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 118729384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).