ethylbenzene;1,2,3,4,5,6-hexachlorocyclohexane

C14H16Cl6 — CID 87786221

IUPACethylbenzene;1,2,3,4,5,6-hexachlorocyclohexane
SMILESCCc1ccccc1.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
InChIInChI=1S/C8H10.C6H6Cl6/c1-2-8-6-4-3-5-7-8;7-1-2(8)4(10)6(12)5(11)3(1)9/h3-7H,2H2,1H3;1-6H
InChIKeyVVWYWBMMOBNZPL-UHFFFAOYSA-N
MW397.00 g/mol
LogP5.89
Rot. Bonds1

About ethylbenzene;1,2,3,4,5,6-hexachlorocyclohexane

ethylbenzene;1,2,3,4,5,6-hexachlorocyclohexane (PubChem CID 87786221) has the molecular formula C14H16Cl6 and a molecular weight of 397.00 g/mol. Its IUPAC name is ethylbenzene;1,2,3,4,5,6-hexachlorocyclohexane.

Molecular Properties

Compound Nameethylbenzene;1,2,3,4,5,6-hexachlorocyclohexane
PubChem CID87786221
Molecular FormulaC14H16Cl6
Molecular Weight397.00 g/mol
Exact Mass393.94
IUPAC Nameethylbenzene;1,2,3,4,5,6-hexachlorocyclohexane
SMILESCCc1ccccc1.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
InChIInChI=1S/C8H10.C6H6Cl6/c1-2-8-6-4-3-5-7-8;7-1-2(8)4(10)6(12)5(11)3(1)9/h3-7H,2H2,1H3;1-6H
InChIKeyVVWYWBMMOBNZPL-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.00
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethylbenzene;1,2,3,4,5,6-hexachlorocyclohexane?
The IUPAC name of ethylbenzene;1,2,3,4,5,6-hexachlorocyclohexane (CID 87786221) is ethylbenzene;1,2,3,4,5,6-hexachlorocyclohexane.
What is the SMILES notation for ethylbenzene;1,2,3,4,5,6-hexachlorocyclohexane?
The canonical SMILES for ethylbenzene;1,2,3,4,5,6-hexachlorocyclohexane is CCc1ccccc1.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.
What is the InChIKey of ethylbenzene;1,2,3,4,5,6-hexachlorocyclohexane?
The InChIKey is VVWYWBMMOBNZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C6H6Cl6/c1-2-8-6-4-3-5-7-8;7-1-2(8)4(10)6(12)5(11)3(1)9/h3-7H,2H2,1H3;1-6H.
What are the key properties of ethylbenzene;1,2,3,4,5,6-hexachlorocyclohexane?
ethylbenzene;1,2,3,4,5,6-hexachlorocyclohexane has a molecular weight of 397.00 g/mol, XLogP of 5.89, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;1,2,3,4,5,6-hexachlorocyclohexane is sourced from PubChem (CID 87786221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).