3,7-dichloro-2-(trifluoromethyl)phenoxathiine

C13H5Cl2F3OS — CID 67908916

IUPAC3,7-dichloro-2-(trifluoromethyl)phenoxathiine
SMILESFC(F)(F)c1cc2c(cc1Cl)Oc1cc(Cl)ccc1S2
InChIInChI=1S/C13H5Cl2F3OS/c14-6-1-2-11-9(3-6)19-10-5-8(15)7(13(16,17)18)4-12(10)20-11/h1-5H
InChIKeyKMGCTDKOJIVYMV-UHFFFAOYSA-N
MW337.15 g/mol
LogP6.27
Rot. Bonds

About 3,7-dichloro-2-(trifluoromethyl)phenoxathiine

3,7-dichloro-2-(trifluoromethyl)phenoxathiine (PubChem CID 67908916) has the molecular formula C13H5Cl2F3OS and a molecular weight of 337.15 g/mol. Its IUPAC name is 3,7-dichloro-2-(trifluoromethyl)phenoxathiine.

Molecular Properties

Compound Name3,7-dichloro-2-(trifluoromethyl)phenoxathiine
PubChem CID67908916
Molecular FormulaC13H5Cl2F3OS
Molecular Weight337.15 g/mol
Exact Mass335.94
IUPAC Name3,7-dichloro-2-(trifluoromethyl)phenoxathiine
SMILESFC(F)(F)c1cc2c(cc1Cl)Oc1cc(Cl)ccc1S2
InChIInChI=1S/C13H5Cl2F3OS/c14-6-1-2-11-9(3-6)19-10-5-8(15)7(13(16,17)18)4-12(10)20-11/h1-5H
InChIKeyKMGCTDKOJIVYMV-UHFFFAOYSA-N
XLogP6.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.15
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Chlorophenoxathiine
CID 458319
1-(3-Chloro-5-fluorophenoxy)-4-(trifluoromethyl)-2-(trifluoromethylsulfonyl)benzene
CID 117942899
4-Chloro-2-methoxy-1-[4-(trifluoromethyl)phenyl]sulfanylbenzene
CID 178346443
3,7-Dichloro-2,8-difluorophenoxathiine
CID 19906679
3,7-Dichlorophenoxathiine-2,8-dicarbonyl fluoride
CID 19906726
8-Benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene
CID 138520596
1,7-Dichlorophenoxathiin
CID 73782222
2-Chloro-8-methylphenoxathiine
CID 85966246
3,7-Dichlorophenoxathiine
CID 145925850
7-Chloro-2-methylphenoxathiine
CID 145925851
3-Chloro-7-methylphenoxathiine
CID 145925862
7-Chloro-1,2,3,4-tetrafluorophenoxathiine
CID 102111149

Frequently Asked Questions

What is the IUPAC name of 3,7-dichloro-2-(trifluoromethyl)phenoxathiine?
The IUPAC name of 3,7-dichloro-2-(trifluoromethyl)phenoxathiine (CID 67908916) is 3,7-dichloro-2-(trifluoromethyl)phenoxathiine.
What is the SMILES notation for 3,7-dichloro-2-(trifluoromethyl)phenoxathiine?
The canonical SMILES for 3,7-dichloro-2-(trifluoromethyl)phenoxathiine is FC(F)(F)c1cc2c(cc1Cl)Oc1cc(Cl)ccc1S2.
What is the InChIKey of 3,7-dichloro-2-(trifluoromethyl)phenoxathiine?
The InChIKey is KMGCTDKOJIVYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F3OS/c14-6-1-2-11-9(3-6)19-10-5-8(15)7(13(16,17)18)4-12(10)20-11/h1-5H.
What are the key properties of 3,7-dichloro-2-(trifluoromethyl)phenoxathiine?
3,7-dichloro-2-(trifluoromethyl)phenoxathiine has a molecular weight of 337.15 g/mol, XLogP of 6.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichloro-2-(trifluoromethyl)phenoxathiine is sourced from PubChem (CID 67908916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).