1,2,3,4,5-pentachlorobenzene;sulfane

C6H3Cl5S — CID 20531825

IUPAC1,2,3,4,5-pentachlorobenzene;sulfane
SMILESClc1cc(Cl)c(Cl)c(Cl)c1Cl.S
InChIInChI=1S/C6HCl5.H2S/c7-2-1-3(8)5(10)6(11)4(2)9;/h1H;1H2
InChIKeyMIFIPESKMHNWIM-UHFFFAOYSA-N
MW284.42 g/mol
LogP5.07
Rot. Bonds

About 1,2,3,4,5-pentachlorobenzene;sulfane

1,2,3,4,5-pentachlorobenzene;sulfane (PubChem CID 20531825) has the molecular formula C6H3Cl5S and a molecular weight of 284.42 g/mol. Its IUPAC name is 1,2,3,4,5-pentachlorobenzene;sulfane.

Molecular Properties

Compound Name1,2,3,4,5-pentachlorobenzene;sulfane
PubChem CID20531825
Molecular FormulaC6H3Cl5S
Molecular Weight284.42 g/mol
Exact Mass281.84
IUPAC Name1,2,3,4,5-pentachlorobenzene;sulfane
SMILESClc1cc(Cl)c(Cl)c(Cl)c1Cl.S
InChIInChI=1S/C6HCl5.H2S/c7-2-1-3(8)5(10)6(11)4(2)9;/h1H;1H2
InChIKeyMIFIPESKMHNWIM-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.42
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachlorobenzene;sulfane?
The IUPAC name of 1,2,3,4,5-pentachlorobenzene;sulfane (CID 20531825) is 1,2,3,4,5-pentachlorobenzene;sulfane.
What is the SMILES notation for 1,2,3,4,5-pentachlorobenzene;sulfane?
The canonical SMILES for 1,2,3,4,5-pentachlorobenzene;sulfane is Clc1cc(Cl)c(Cl)c(Cl)c1Cl.S.
What is the InChIKey of 1,2,3,4,5-pentachlorobenzene;sulfane?
The InChIKey is MIFIPESKMHNWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl5.H2S/c7-2-1-3(8)5(10)6(11)4(2)9;/h1H;1H2.
What are the key properties of 1,2,3,4,5-pentachlorobenzene;sulfane?
1,2,3,4,5-pentachlorobenzene;sulfane has a molecular weight of 284.42 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachlorobenzene;sulfane is sourced from PubChem (CID 20531825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).