4,6-difluoro-3-methoxy-7-(trifluoromethylperoxy)dibenzothiophene

C14H7F5O3S — CID 134381380

IUPAC4,6-difluoro-3-methoxy-7-(trifluoromethylperoxy)dibenzothiophene
SMILESCOc1ccc2c(sc3c(F)c(OOC(F)(F)F)ccc32)c1F
InChIInChI=1S/C14H7F5O3S/c1-20-8-4-2-6-7-3-5-9(21-22-14(17,18)19)11(16)13(7)23-12(6)10(8)15/h2-5H,1H3
InChIKeyUNUIVQGQUZAVMK-UHFFFAOYSA-N
MW350.26 g/mol
LogP5.17
Rot. Bonds3

About 4,6-difluoro-3-methoxy-7-(trifluoromethylperoxy)dibenzothiophene

4,6-difluoro-3-methoxy-7-(trifluoromethylperoxy)dibenzothiophene (PubChem CID 134381380) has the molecular formula C14H7F5O3S and a molecular weight of 350.26 g/mol. Its IUPAC name is 4,6-difluoro-3-methoxy-7-(trifluoromethylperoxy)dibenzothiophene.

Molecular Properties

Compound Name4,6-difluoro-3-methoxy-7-(trifluoromethylperoxy)dibenzothiophene
PubChem CID134381380
Molecular FormulaC14H7F5O3S
Molecular Weight350.26 g/mol
Exact Mass350.00
IUPAC Name4,6-difluoro-3-methoxy-7-(trifluoromethylperoxy)dibenzothiophene
SMILESCOc1ccc2c(sc3c(F)c(OOC(F)(F)F)ccc32)c1F
InChIInChI=1S/C14H7F5O3S/c1-20-8-4-2-6-7-3-5-9(21-22-14(17,18)19)11(16)13(7)23-12(6)10(8)15/h2-5H,1H3
InChIKeyUNUIVQGQUZAVMK-UHFFFAOYSA-N
XLogP5.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.26
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4,6-difluoro-3,7-dimethoxydibenzothiophene;ethane
CID 159323591
4,6-difluoro-7-methoxydibenzothiophen-3-ol
CID 131993041
4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene
CID 169258981
3-butoxy-4,6-difluoro-7-methoxydibenzothiophene
CID 118458293
7-fluoro-3-iodo-6-methoxy-1-benzothiophene
CID 130792106
2-(2-fluoro-3,6-dimethoxyphenyl)propan-2-amine
CID 84782823
(7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid
CID 172852469
3-butoxy-4,6-difluoro-7-propoxydibenzothiophene
CID 118458302
7-fluoro-6-methoxy-1-benzothiophene-3-carbonitrile
CID 130839755
4,6-difluoro-3,7-dimethyldibenzothiophene;ethane
CID 158727603
7-fluoro-6-methoxy-1-benzothiophene
CID 83915045
2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane
CID 137388170

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-methoxy-7-(trifluoromethylperoxy)dibenzothiophene?
The IUPAC name of 4,6-difluoro-3-methoxy-7-(trifluoromethylperoxy)dibenzothiophene (CID 134381380) is 4,6-difluoro-3-methoxy-7-(trifluoromethylperoxy)dibenzothiophene.
What is the SMILES notation for 4,6-difluoro-3-methoxy-7-(trifluoromethylperoxy)dibenzothiophene?
The canonical SMILES for 4,6-difluoro-3-methoxy-7-(trifluoromethylperoxy)dibenzothiophene is COc1ccc2c(sc3c(F)c(OOC(F)(F)F)ccc32)c1F.
What is the InChIKey of 4,6-difluoro-3-methoxy-7-(trifluoromethylperoxy)dibenzothiophene?
The InChIKey is UNUIVQGQUZAVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5O3S/c1-20-8-4-2-6-7-3-5-9(21-22-14(17,18)19)11(16)13(7)23-12(6)10(8)15/h2-5H,1H3.
What are the key properties of 4,6-difluoro-3-methoxy-7-(trifluoromethylperoxy)dibenzothiophene?
4,6-difluoro-3-methoxy-7-(trifluoromethylperoxy)dibenzothiophene has a molecular weight of 350.26 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-methoxy-7-(trifluoromethylperoxy)dibenzothiophene is sourced from PubChem (CID 134381380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).