2,3,7-trichloro-8-methoxyphenoxathiine

C13H7Cl3O2S — CID 22172448

IUPAC2,3,7-trichloro-8-methoxyphenoxathiine
SMILESCOc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1S2
InChIInChI=1S/C13H7Cl3O2S/c1-17-9-5-13-11(3-8(9)16)18-10-2-6(14)7(15)4-12(10)19-13/h2-5H,1H3
InChIKeyXSCPORMESAVSFL-UHFFFAOYSA-N
MW333.62 g/mol
LogP5.91
Rot. Bonds1

About 2,3,7-trichloro-8-methoxyphenoxathiine

2,3,7-trichloro-8-methoxyphenoxathiine (PubChem CID 22172448) has the molecular formula C13H7Cl3O2S and a molecular weight of 333.62 g/mol. Its IUPAC name is 2,3,7-trichloro-8-methoxyphenoxathiine.

Molecular Properties

Compound Name2,3,7-trichloro-8-methoxyphenoxathiine
PubChem CID22172448
Molecular FormulaC13H7Cl3O2S
Molecular Weight333.62 g/mol
Exact Mass331.92
IUPAC Name2,3,7-trichloro-8-methoxyphenoxathiine
SMILESCOc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1S2
InChIInChI=1S/C13H7Cl3O2S/c1-17-9-5-13-11(3-8(9)16)18-10-2-6(14)7(15)4-12(10)19-13/h2-5H,1H3
InChIKeyXSCPORMESAVSFL-UHFFFAOYSA-N
XLogP5.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.62
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,7-trichloro-8-methoxyphenoxathiine?
The IUPAC name of 2,3,7-trichloro-8-methoxyphenoxathiine (CID 22172448) is 2,3,7-trichloro-8-methoxyphenoxathiine.
What is the SMILES notation for 2,3,7-trichloro-8-methoxyphenoxathiine?
The canonical SMILES for 2,3,7-trichloro-8-methoxyphenoxathiine is COc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1S2.
What is the InChIKey of 2,3,7-trichloro-8-methoxyphenoxathiine?
The InChIKey is XSCPORMESAVSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3O2S/c1-17-9-5-13-11(3-8(9)16)18-10-2-6(14)7(15)4-12(10)19-13/h2-5H,1H3.
What are the key properties of 2,3,7-trichloro-8-methoxyphenoxathiine?
2,3,7-trichloro-8-methoxyphenoxathiine has a molecular weight of 333.62 g/mol, XLogP of 5.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7-trichloro-8-methoxyphenoxathiine is sourced from PubChem (CID 22172448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).