5-sulfonylcyclohexa-1,3-diene

C6H6O2S — CID 18756164

IUPAC5-sulfonylcyclohexa-1,3-diene
SMILESO=S(=O)=C1C=CC=CC1
InChIInChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-4H,5H2
InChIKeyVTILWYBQQRECER-UHFFFAOYSA-N
MW142.18 g/mol
LogP0.55
Rot. Bonds

About 5-sulfonylcyclohexa-1,3-diene

5-sulfonylcyclohexa-1,3-diene (PubChem CID 18756164) has the molecular formula C6H6O2S and a molecular weight of 142.18 g/mol. Its IUPAC name is 5-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-sulfonylcyclohexa-1,3-diene
PubChem CID18756164
Molecular FormulaC6H6O2S
Molecular Weight142.18 g/mol
Exact Mass142.01
IUPAC Name5-sulfonylcyclohexa-1,3-diene
SMILESO=S(=O)=C1C=CC=CC1
InChIInChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-4H,5H2
InChIKeyVTILWYBQQRECER-UHFFFAOYSA-N
XLogP0.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 5-sulfonylcyclohexa-1,3-diene (CID 18756164) is 5-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 5-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 5-sulfonylcyclohexa-1,3-diene is O=S(=O)=C1C=CC=CC1.
What is the InChIKey of 5-sulfonylcyclohexa-1,3-diene?
The InChIKey is VTILWYBQQRECER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-4H,5H2.
What are the key properties of 5-sulfonylcyclohexa-1,3-diene?
5-sulfonylcyclohexa-1,3-diene has a molecular weight of 142.18 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 18756164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).