bis(1,2,3,4,5,6-hexachlorobenzene);hydrate

C12H2Cl12O — CID 174447224

IUPACbis(1,2,3,4,5,6-hexachlorobenzene);hydrate
SMILESClc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.O
InChIInChI=1S/2C6Cl6.H2O/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;/h;;1H2
InChIKeyGONJOQRRHDTJGY-UHFFFAOYSA-N
MW587.58 g/mol
LogP10.39
Rot. Bonds

About bis(1,2,3,4,5,6-hexachlorobenzene);hydrate

bis(1,2,3,4,5,6-hexachlorobenzene);hydrate (PubChem CID 174447224) has the molecular formula C12H2Cl12O and a molecular weight of 587.58 g/mol. Its IUPAC name is bis(1,2,3,4,5,6-hexachlorobenzene);hydrate.

Molecular Properties

Compound Namebis(1,2,3,4,5,6-hexachlorobenzene);hydrate
PubChem CID174447224
Molecular FormulaC12H2Cl12O
Molecular Weight587.58 g/mol
Exact Mass581.64
IUPAC Namebis(1,2,3,4,5,6-hexachlorobenzene);hydrate
SMILESClc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.O
InChIInChI=1S/2C6Cl6.H2O/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;/h;;1H2
InChIKeyGONJOQRRHDTJGY-UHFFFAOYSA-N
XLogP10.39
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 510.39
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 bis(1,2,3,4,5,6-hexachlorobenzene);hydrate?
The IUPAC name of bis(1,2,3,4,5,6-hexachlorobenzene);hydrate (CID 174447224) is bis(1,2,3,4,5,6-hexachlorobenzene);hydrate.
What is the SMILES notation for bis(1,2,3,4,5,6-hexachlorobenzene);hydrate?
The canonical SMILES for bis(1,2,3,4,5,6-hexachlorobenzene);hydrate is Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.O.
What is the InChIKey of bis(1,2,3,4,5,6-hexachlorobenzene);hydrate?
The InChIKey is GONJOQRRHDTJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6Cl6.H2O/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;/h;;1H2.
What are the key properties of bis(1,2,3,4,5,6-hexachlorobenzene);hydrate?
bis(1,2,3,4,5,6-hexachlorobenzene);hydrate has a molecular weight of 587.58 g/mol, XLogP of 10.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,4,5,6-hexachlorobenzene);hydrate is sourced from PubChem (CID 174447224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).