2,3,4,7,8-pentachlorophenoxathiine

C12H3Cl5OS — CID 6453328

IUPAC2,3,4,7,8-pentachlorophenoxathiine
SMILESClc1cc2c(cc1Cl)Sc1cc(Cl)c(Cl)c(Cl)c1O2
InChIInChI=1S/C12H3Cl5OS/c13-4-1-7-8(2-5(4)14)19-9-3-6(15)10(16)11(17)12(9)18-7/h1-3H
InChIKeyFRPXRKBIZCNTHU-UHFFFAOYSA-N
MW372.49 g/mol
LogP7.21
Rot. Bonds

About 2,3,4,7,8-pentachlorophenoxathiine

2,3,4,7,8-pentachlorophenoxathiine (PubChem CID 6453328) has the molecular formula C12H3Cl5OS and a molecular weight of 372.49 g/mol. Its IUPAC name is 2,3,4,7,8-pentachlorophenoxathiine.

Molecular Properties

Compound Name2,3,4,7,8-pentachlorophenoxathiine
PubChem CID6453328
Molecular FormulaC12H3Cl5OS
Molecular Weight372.49 g/mol
Exact Mass369.83
IUPAC Name2,3,4,7,8-pentachlorophenoxathiine
SMILESClc1cc2c(cc1Cl)Sc1cc(Cl)c(Cl)c(Cl)c1O2
InChIInChI=1S/C12H3Cl5OS/c13-4-1-7-8(2-5(4)14)19-9-3-6(15)10(16)11(17)12(9)18-7/h1-3H
InChIKeyFRPXRKBIZCNTHU-UHFFFAOYSA-N
XLogP7.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,7,8-pentachlorophenoxathiine?
The IUPAC name of 2,3,4,7,8-pentachlorophenoxathiine (CID 6453328) is 2,3,4,7,8-pentachlorophenoxathiine.
What is the SMILES notation for 2,3,4,7,8-pentachlorophenoxathiine?
The canonical SMILES for 2,3,4,7,8-pentachlorophenoxathiine is Clc1cc2c(cc1Cl)Sc1cc(Cl)c(Cl)c(Cl)c1O2.
What is the InChIKey of 2,3,4,7,8-pentachlorophenoxathiine?
The InChIKey is FRPXRKBIZCNTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl5OS/c13-4-1-7-8(2-5(4)14)19-9-3-6(15)10(16)11(17)12(9)18-7/h1-3H.
What are the key properties of 2,3,4,7,8-pentachlorophenoxathiine?
2,3,4,7,8-pentachlorophenoxathiine has a molecular weight of 372.49 g/mol, XLogP of 7.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7,8-pentachlorophenoxathiine is sourced from PubChem (CID 6453328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).