5-methoxy-6-sulfonylcyclohexa-1,3-diene

C7H8O3S — CID 54181841

IUPAC5-methoxy-6-sulfonylcyclohexa-1,3-diene
SMILESCOC1C=CC=CC1=S(=O)=O
InChIInChI=1S/C7H8O3S/c1-10-6-4-2-3-5-7(6)11(8)9/h2-6H,1H3
InChIKeyAYQWTHUSJCCTBE-UHFFFAOYSA-N
MW172.20 g/mol
LogP0.18
Rot. Bonds1

About 5-methoxy-6-sulfonylcyclohexa-1,3-diene

5-methoxy-6-sulfonylcyclohexa-1,3-diene (PubChem CID 54181841) has the molecular formula C7H8O3S and a molecular weight of 172.20 g/mol. Its IUPAC name is 5-methoxy-6-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methoxy-6-sulfonylcyclohexa-1,3-diene
PubChem CID54181841
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Name5-methoxy-6-sulfonylcyclohexa-1,3-diene
SMILESCOC1C=CC=CC1=S(=O)=O
InChIInChI=1S/C7H8O3S/c1-10-6-4-2-3-5-7(6)11(8)9/h2-6H,1H3
InChIKeyAYQWTHUSJCCTBE-UHFFFAOYSA-N
XLogP0.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxy-6-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 5-methoxy-6-sulfonylcyclohexa-1,3-diene (CID 54181841) is 5-methoxy-6-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 5-methoxy-6-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 5-methoxy-6-sulfonylcyclohexa-1,3-diene is COC1C=CC=CC1=S(=O)=O.
What is the InChIKey of 5-methoxy-6-sulfonylcyclohexa-1,3-diene?
The InChIKey is AYQWTHUSJCCTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c1-10-6-4-2-3-5-7(6)11(8)9/h2-6H,1H3.
What are the key properties of 5-methoxy-6-sulfonylcyclohexa-1,3-diene?
5-methoxy-6-sulfonylcyclohexa-1,3-diene has a molecular weight of 172.20 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 54181841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).