ethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate

C16H18O4S — CID 134916292

IUPACethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate
SMILESC=CC1C=CCC1(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18O4S/c1-3-13-9-8-12-16(13,15(17)20-4-2)21(18,19)14-10-6-5-7-11-14/h3,5-11,13H,1,4,12H2,2H3
InChIKeyDBSVIASOPJRFLO-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.52
Rot. Bonds5

About ethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate

ethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate (PubChem CID 134916292) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate
PubChem CID134916292
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Nameethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate
SMILESC=CC1C=CCC1(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18O4S/c1-3-13-9-8-12-16(13,15(17)20-4-2)21(18,19)14-10-6-5-7-11-14/h3,5-11,13H,1,4,12H2,2H3
InChIKeyDBSVIASOPJRFLO-UHFFFAOYSA-N
XLogP2.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084
Ethyl 2-(benzenesulfonyl)propanoate
CID 10728867
Ethyl 2-tosylpropanoate
CID 10848678
Ethyl 3-(phenylsulfonyl)propanoate
CID 14936371
trans-tert-butyl (1S,2R)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 10924568
cis-ethyl (1S,2S)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 101902638

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate (CID 134916292) is ethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate is C=CC1C=CCC1(C(=O)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate?
The InChIKey is DBSVIASOPJRFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-3-13-9-8-12-16(13,15(17)20-4-2)21(18,19)14-10-6-5-7-11-14/h3,5-11,13H,1,4,12H2,2H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate?
ethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate has a molecular weight of 306.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 134916292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).