ethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate

C11H14O4S — CID 123545492

IUPACethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C1=CCC=CC=C1
InChIInChI=1S/C11H14O4S/c1-2-15-11(12)9-16(13,14)10-7-5-3-4-6-8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKeyPBGGOMIUMRLUBF-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.36
Rot. Bonds4

About ethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate

ethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate (PubChem CID 123545492) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is ethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate.

Molecular Properties

Compound Nameethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate
PubChem CID123545492
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Nameethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C1=CCC=CC=C1
InChIInChI=1S/C11H14O4S/c1-2-15-11(12)9-16(13,14)10-7-5-3-4-6-8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKeyPBGGOMIUMRLUBF-UHFFFAOYSA-N
XLogP1.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate
CID 137397198
ethyl 2-(2-methylphenyl)sulfonylacetate
CID 60891426
ethyl 2-(4-propanoylphenyl)sulfonylacetate
CID 82164552
diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 66809592
ethyl 2-sulfamoylacetate;hydrochloride
CID 141070961
ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate
CID 142427700
methyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate
CID 142825359
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
ethyl 2-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]acetate
CID 104922331
ethyl 2-(4-butanoylphenyl)sulfonylacetate
CID 82164709
ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate
CID 82164947
[4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate
CID 144677235

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate?
The IUPAC name of ethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate (CID 123545492) is ethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate.
What is the SMILES notation for ethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate?
The canonical SMILES for ethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate is CCOC(=O)CS(=O)(=O)C1=CCC=CC=C1.
What is the InChIKey of ethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate?
The InChIKey is PBGGOMIUMRLUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-2-15-11(12)9-16(13,14)10-7-5-3-4-6-8-10/h3-5,7-8H,2,6,9H2,1H3.
What are the key properties of ethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate?
ethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate has a molecular weight of 242.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate is sourced from PubChem (CID 123545492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).