1,3,7,8-tetrachloro-2-phenoxyphenoxathiine

C18H8Cl4O2S — CID 19906666

IUPAC1,3,7,8-tetrachloro-2-phenoxyphenoxathiine
SMILESClc1cc2c(cc1Cl)Sc1c(cc(Cl)c(Oc3ccccc3)c1Cl)O2
InChIInChI=1S/C18H8Cl4O2S/c19-10-6-13-15(8-11(10)20)25-18-14(24-13)7-12(21)17(16(18)22)23-9-4-2-1-3-5-9/h1-8H
InChIKeyUNQFMMUGMRBEEW-UHFFFAOYSA-N
MW430.14 g/mol
LogP8.35
Rot. Bonds2

About 1,3,7,8-tetrachloro-2-phenoxyphenoxathiine

1,3,7,8-tetrachloro-2-phenoxyphenoxathiine (PubChem CID 19906666) has the molecular formula C18H8Cl4O2S and a molecular weight of 430.14 g/mol. Its IUPAC name is 1,3,7,8-tetrachloro-2-phenoxyphenoxathiine.

Molecular Properties

Compound Name1,3,7,8-tetrachloro-2-phenoxyphenoxathiine
PubChem CID19906666
Molecular FormulaC18H8Cl4O2S
Molecular Weight430.14 g/mol
Exact Mass427.90
IUPAC Name1,3,7,8-tetrachloro-2-phenoxyphenoxathiine
SMILESClc1cc2c(cc1Cl)Sc1c(cc(Cl)c(Oc3ccccc3)c1Cl)O2
InChIInChI=1S/C18H8Cl4O2S/c19-10-6-13-15(8-11(10)20)25-18-14(24-13)7-12(21)17(16(18)22)23-9-4-2-1-3-5-9/h1-8H
InChIKeyUNQFMMUGMRBEEW-UHFFFAOYSA-N
XLogP8.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.14
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,7,8-tetrachloro-2-phenoxyphenoxathiine?
The IUPAC name of 1,3,7,8-tetrachloro-2-phenoxyphenoxathiine (CID 19906666) is 1,3,7,8-tetrachloro-2-phenoxyphenoxathiine.
What is the SMILES notation for 1,3,7,8-tetrachloro-2-phenoxyphenoxathiine?
The canonical SMILES for 1,3,7,8-tetrachloro-2-phenoxyphenoxathiine is Clc1cc2c(cc1Cl)Sc1c(cc(Cl)c(Oc3ccccc3)c1Cl)O2.
What is the InChIKey of 1,3,7,8-tetrachloro-2-phenoxyphenoxathiine?
The InChIKey is UNQFMMUGMRBEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl4O2S/c19-10-6-13-15(8-11(10)20)25-18-14(24-13)7-12(21)17(16(18)22)23-9-4-2-1-3-5-9/h1-8H.
What are the key properties of 1,3,7,8-tetrachloro-2-phenoxyphenoxathiine?
1,3,7,8-tetrachloro-2-phenoxyphenoxathiine has a molecular weight of 430.14 g/mol, XLogP of 8.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,8-tetrachloro-2-phenoxyphenoxathiine is sourced from PubChem (CID 19906666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).