1,3,5-tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene

C12H12O2S — CID 88712887

IUPAC1,3,5-tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene
SMILESC=CC1=CC(C=C)C(=S(=O)=O)C(C=C)=C1
InChIInChI=1S/C12H12O2S/c1-4-9-7-10(5-2)12(15(13)14)11(6-3)8-9/h4-8,10H,1-3H2
InChIKeyUFZMKVQKHWLTHH-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.08
Rot. Bonds3

About 1,3,5-tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene

1,3,5-tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene (PubChem CID 88712887) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1,3,5-tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,3,5-tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene
PubChem CID88712887
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name1,3,5-tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene
SMILESC=CC1=CC(C=C)C(=S(=O)=O)C(C=C)=C1
InChIInChI=1S/C12H12O2S/c1-4-9-7-10(5-2)12(15(13)14)11(6-3)8-9/h4-8,10H,1-3H2
InChIKeyUFZMKVQKHWLTHH-UHFFFAOYSA-N
XLogP2.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 1,3,5-tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene (CID 88712887) is 1,3,5-tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 1,3,5-tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 1,3,5-tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene is C=CC1=CC(C=C)C(=S(=O)=O)C(C=C)=C1.
What is the InChIKey of 1,3,5-tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene?
The InChIKey is UFZMKVQKHWLTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-4-9-7-10(5-2)12(15(13)14)11(6-3)8-9/h4-8,10H,1-3H2.
What are the key properties of 1,3,5-tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene?
1,3,5-tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene has a molecular weight of 220.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 88712887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).