3,7,8-trichlorophenoxathiin-2-ol

C12H5Cl3O2S — CID 22172453

IUPAC3,7,8-trichlorophenoxathiin-2-ol
SMILESOc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1S2
InChIInChI=1S/C12H5Cl3O2S/c13-5-1-9-11(3-6(5)14)18-12-4-8(16)7(15)2-10(12)17-9/h1-4,16H
InChIKeyIFMWXLOHMLMBIT-UHFFFAOYSA-N
MW319.60 g/mol
LogP5.61
Rot. Bonds

About 3,7,8-trichlorophenoxathiin-2-ol

3,7,8-trichlorophenoxathiin-2-ol (PubChem CID 22172453) has the molecular formula C12H5Cl3O2S and a molecular weight of 319.60 g/mol. Its IUPAC name is 3,7,8-trichlorophenoxathiin-2-ol.

Molecular Properties

Compound Name3,7,8-trichlorophenoxathiin-2-ol
PubChem CID22172453
Molecular FormulaC12H5Cl3O2S
Molecular Weight319.60 g/mol
Exact Mass317.91
IUPAC Name3,7,8-trichlorophenoxathiin-2-ol
SMILESOc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1S2
InChIInChI=1S/C12H5Cl3O2S/c13-5-1-9-11(3-6(5)14)18-12-4-8(16)7(15)2-10(12)17-9/h1-4,16H
InChIKeyIFMWXLOHMLMBIT-UHFFFAOYSA-N
XLogP5.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.60
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,7,8-Tetrachlorophenoxathiine
CID 1719985
2,3,8-Trichlorophenoxathiin
CID 129792896
Phenoxathiin, 2,3,4,7,8-pentachloro-
CID 6453328
1,3,7,8-Tetrachloro-2-phenoxyphenoxathiine
CID 19906666
1,2,3,6,7,8-Hexachlorophenoxathiine
CID 19906698
1,3,7,8-Tetrachloro-2-methoxyphenoxathiine
CID 19906743
2,3,7-Trichloro-8-methoxyphenoxathiine
CID 22172448
6-(3,7,8-trichlorophenoxathiin-2-yloxy)hexanoic Acid
CID 22172449
6-(3,6,7,8-Tetrachlorophenoxathiin-2-yloxy)hexanoic acid
CID 22172452
3,7,8-Trichloro-6-methylphenoxathiin-2-ol
CID 23569108
7-(3,7,8-Trichlorophenoxathiin-2-yl)oxyheptanoic acid
CID 23569109
1,2,6,7-Tetrachlorophenoxathiine
CID 101841228

Frequently Asked Questions

What is the IUPAC name of 3,7,8-trichlorophenoxathiin-2-ol?
The IUPAC name of 3,7,8-trichlorophenoxathiin-2-ol (CID 22172453) is 3,7,8-trichlorophenoxathiin-2-ol.
What is the SMILES notation for 3,7,8-trichlorophenoxathiin-2-ol?
The canonical SMILES for 3,7,8-trichlorophenoxathiin-2-ol is Oc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1S2.
What is the InChIKey of 3,7,8-trichlorophenoxathiin-2-ol?
The InChIKey is IFMWXLOHMLMBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3O2S/c13-5-1-9-11(3-6(5)14)18-12-4-8(16)7(15)2-10(12)17-9/h1-4,16H.
What are the key properties of 3,7,8-trichlorophenoxathiin-2-ol?
3,7,8-trichlorophenoxathiin-2-ol has a molecular weight of 319.60 g/mol, XLogP of 5.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,8-trichlorophenoxathiin-2-ol is sourced from PubChem (CID 22172453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).