1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene

C9H6Cl6O2S — CID 154088531

IUPAC1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene
SMILESC=CS(=O)(=O)C1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C9H6Cl6O2S/c1-2-18(16,17)4-3-7(12)5(10)6(11)8(4,13)9(7,14)15/h2,4H,1,3H2
InChIKeyBFOHQJRYVWUZTO-UHFFFAOYSA-N
MW390.93 g/mol
LogP4.15
Rot. Bonds2

About 1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene

1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene (PubChem CID 154088531) has the molecular formula C9H6Cl6O2S and a molecular weight of 390.93 g/mol. Its IUPAC name is 1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene
PubChem CID154088531
Molecular FormulaC9H6Cl6O2S
Molecular Weight390.93 g/mol
Exact Mass387.82
IUPAC Name1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene
SMILESC=CS(=O)(=O)C1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C9H6Cl6O2S/c1-2-18(16,17)4-3-7(12)5(10)6(11)8(4,13)9(7,14)15/h2,4H,1,3H2
InChIKeyBFOHQJRYVWUZTO-UHFFFAOYSA-N
XLogP4.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.93
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene (CID 154088531) is 1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene is C=CS(=O)(=O)C1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl.
What is the InChIKey of 1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene?
The InChIKey is BFOHQJRYVWUZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl6O2S/c1-2-18(16,17)4-3-7(12)5(10)6(11)8(4,13)9(7,14)15/h2,4H,1,3H2.
What are the key properties of 1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene?
1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene has a molecular weight of 390.93 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 154088531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).