2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane

C17H11F5O3S — CID 137388170

IUPAC2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane
SMILESFc1c(OC(F)(F)F)ccc2c1sc1c(F)c(C3OCCCO3)ccc12
InChIInChI=1S/C17H11F5O3S/c18-12-10(16-23-6-1-7-24-16)3-2-8-9-4-5-11(25-17(20,21)22)13(19)15(9)26-14(8)12/h2-5,16H,1,6-7H2
InChIKeyZFGUCUUDFBAGRF-UHFFFAOYSA-N
MW390.33 g/mol
LogP5.67
Rot. Bonds2

About 2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane

2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane (PubChem CID 137388170) has the molecular formula C17H11F5O3S and a molecular weight of 390.33 g/mol. Its IUPAC name is 2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane
PubChem CID137388170
Molecular FormulaC17H11F5O3S
Molecular Weight390.33 g/mol
Exact Mass390.03
IUPAC Name2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane
SMILESFc1c(OC(F)(F)F)ccc2c1sc1c(F)c(C3OCCCO3)ccc12
InChIInChI=1S/C17H11F5O3S/c18-12-10(16-23-6-1-7-24-16)3-2-8-9-4-5-11(25-17(20,21)22)13(19)15(9)26-14(8)12/h2-5,16H,1,6-7H2
InChIKeyZFGUCUUDFBAGRF-UHFFFAOYSA-N
XLogP5.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.33
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Ethoxy-4,6-difluorodibenzothiophene
CID 118451709
2-{2-[2-Methyl-3-(4-trifluoromethyl-phenyl)-benzo[b]thiophen-6-yloxy]-ethoxy}-tetrahydro-pyran
CID 22314040
CID 88078979
CID 88078979
3-Ethoxy-4,6-difluoro-7-pentyldibenzothiophene
CID 118451604
3-Ethoxy-4,6-difluoro-7-pentoxydibenzothiophene
CID 118451687
3-(2,3-Difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene
CID 118458286
4,6-Difluoro-3-methyl-7-(4-methylphenoxy)dibenzothiophene
CID 118458288
4,6-Difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene
CID 118458290
4,6-Difluoro-3-methoxy-7-propoxydibenzothiophene
CID 118458291
3-Butoxy-4,6-difluoro-7-methoxydibenzothiophene
CID 118458293
4,6-Difluoro-3,7-dipropoxydibenzothiophene
CID 118458295
3-Ethoxy-4,6-difluoro-7-propoxydibenzothiophene
CID 118458297

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane?
The IUPAC name of 2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane (CID 137388170) is 2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane.
What is the SMILES notation for 2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane?
The canonical SMILES for 2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane is Fc1c(OC(F)(F)F)ccc2c1sc1c(F)c(C3OCCCO3)ccc12.
What is the InChIKey of 2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane?
The InChIKey is ZFGUCUUDFBAGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5O3S/c18-12-10(16-23-6-1-7-24-16)3-2-8-9-4-5-11(25-17(20,21)22)13(19)15(9)26-14(8)12/h2-5,16H,1,6-7H2.
What are the key properties of 2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane?
2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane has a molecular weight of 390.33 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane is sourced from PubChem (CID 137388170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).