5-ethoxy-2-methylsulfonylcyclohexa-1,3-diene

C9H14O3S — CID 131999171

IUPAC5-ethoxy-2-methylsulfonylcyclohexa-1,3-diene
SMILESCCOC1C=CC(S(C)(=O)=O)=CC1
InChIInChI=1S/C9H14O3S/c1-3-12-8-4-6-9(7-5-8)13(2,10)11/h4,6-8H,3,5H2,1-2H3
InChIKeyNAXYTRTXUYAEAZ-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.28
Rot. Bonds3

About 5-ethoxy-2-methylsulfonylcyclohexa-1,3-diene

5-ethoxy-2-methylsulfonylcyclohexa-1,3-diene (PubChem CID 131999171) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is 5-ethoxy-2-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethoxy-2-methylsulfonylcyclohexa-1,3-diene
PubChem CID131999171
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name5-ethoxy-2-methylsulfonylcyclohexa-1,3-diene
SMILESCCOC1C=CC(S(C)(=O)=O)=CC1
InChIInChI=1S/C9H14O3S/c1-3-12-8-4-6-9(7-5-8)13(2,10)11/h4,6-8H,3,5H2,1-2H3
InChIKeyNAXYTRTXUYAEAZ-UHFFFAOYSA-N
XLogP1.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 5-ethoxy-2-methylsulfonylcyclohexa-1,3-diene (CID 131999171) is 5-ethoxy-2-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 5-ethoxy-2-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 5-ethoxy-2-methylsulfonylcyclohexa-1,3-diene is CCOC1C=CC(S(C)(=O)=O)=CC1.
What is the InChIKey of 5-ethoxy-2-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is NAXYTRTXUYAEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-3-12-8-4-6-9(7-5-8)13(2,10)11/h4,6-8H,3,5H2,1-2H3.
What are the key properties of 5-ethoxy-2-methylsulfonylcyclohexa-1,3-diene?
5-ethoxy-2-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 202.27 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 131999171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).