(3R,4S,5S,6R)-1,2,3,4,5,6-hexachlorocyclohexene

C6H4Cl6 — CID 21116819

IUPAC(3R,4S,5S,6R)-1,2,3,4,5,6-hexachlorocyclohexene
SMILESClC1=C(Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
InChIInChI=1S/C6H4Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-4H/t1-,2-,3+,4+/m0/s1
InChIKeyRTXWYBKYSKCFNF-ORZLYADOSA-N
MW288.82 g/mol
LogP4.12
Rot. Bonds

About (3R,4S,5S,6R)-1,2,3,4,5,6-hexachlorocyclohexene

(3R,4S,5S,6R)-1,2,3,4,5,6-hexachlorocyclohexene (PubChem CID 21116819) has the molecular formula C6H4Cl6 and a molecular weight of 288.82 g/mol. Its IUPAC name is (3R,4S,5S,6R)-1,2,3,4,5,6-hexachlorocyclohexene.

Molecular Properties

Compound Name(3R,4S,5S,6R)-1,2,3,4,5,6-hexachlorocyclohexene
PubChem CID21116819
Molecular FormulaC6H4Cl6
Molecular Weight288.82 g/mol
Exact Mass285.84
IUPAC Name(3R,4S,5S,6R)-1,2,3,4,5,6-hexachlorocyclohexene
SMILESClC1=C(Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
InChIInChI=1S/C6H4Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-4H/t1-,2-,3+,4+/m0/s1
InChIKeyRTXWYBKYSKCFNF-ORZLYADOSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.12
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 (3R,4S,5S,6R)-1,2,3,4,5,6-hexachlorocyclohexene?
The IUPAC name of (3R,4S,5S,6R)-1,2,3,4,5,6-hexachlorocyclohexene (CID 21116819) is (3R,4S,5S,6R)-1,2,3,4,5,6-hexachlorocyclohexene.
What is the SMILES notation for (3R,4S,5S,6R)-1,2,3,4,5,6-hexachlorocyclohexene?
The canonical SMILES for (3R,4S,5S,6R)-1,2,3,4,5,6-hexachlorocyclohexene is ClC1=C(Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl.
What is the InChIKey of (3R,4S,5S,6R)-1,2,3,4,5,6-hexachlorocyclohexene?
The InChIKey is RTXWYBKYSKCFNF-ORZLYADOSA-N. The full InChI is InChI=1S/C6H4Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-4H/t1-,2-,3+,4+/m0/s1.
What are the key properties of (3R,4S,5S,6R)-1,2,3,4,5,6-hexachlorocyclohexene?
(3R,4S,5S,6R)-1,2,3,4,5,6-hexachlorocyclohexene has a molecular weight of 288.82 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-1,2,3,4,5,6-hexachlorocyclohexene is sourced from PubChem (CID 21116819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).