ethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate

C17H20O4S — CID 134916414

IUPACethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate
SMILESC=C(C)C1C=CCC1(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O4S/c1-4-21-16(18)17(12-8-11-15(17)13(2)3)22(19,20)14-9-6-5-7-10-14/h5-11,15H,2,4,12H2,1,3H3
InChIKeyGNPVFRFTLFRNFZ-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.91
Rot. Bonds5

About ethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate

ethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate (PubChem CID 134916414) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate
PubChem CID134916414
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Nameethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate
SMILESC=C(C)C1C=CCC1(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O4S/c1-4-21-16(18)17(12-8-11-15(17)13(2)3)22(19,20)14-9-6-5-7-10-14/h5-11,15H,2,4,12H2,1,3H3
InChIKeyGNPVFRFTLFRNFZ-UHFFFAOYSA-N
XLogP2.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.91
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

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CID 3239604
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
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CID 44437616
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
(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-tosylpropanoate
CID 10848678
(1R,5S)-1-(Phenylsulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 11096656
2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 117990564
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-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate (CID 134916414) is ethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate is C=C(C)C1C=CCC1(C(=O)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate?
The InChIKey is GNPVFRFTLFRNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-4-21-16(18)17(12-8-11-15(17)13(2)3)22(19,20)14-9-6-5-7-10-14/h5-11,15H,2,4,12H2,1,3H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate?
ethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 2.91, 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-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 134916414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).