ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate

C22H22O4S — CID 134916415

IUPACethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate
SMILESC=C(c1ccccc1)C1C=CCC1(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22O4S/c1-3-26-21(23)22(27(24,25)19-13-8-5-9-14-19)16-10-15-20(22)17(2)18-11-6-4-7-12-18/h4-15,20H,2-3,16H2,1H3
InChIKeyXTAOWSWCEMAIGA-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.05
Rot. Bonds6

About ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate

ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate (PubChem CID 134916415) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate
PubChem CID134916415
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Nameethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate
SMILESC=C(c1ccccc1)C1C=CCC1(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22O4S/c1-3-26-21(23)22(27(24,25)19-13-8-5-9-14-19)16-10-15-20(22)17(2)18-11-6-4-7-12-18/h4-15,20H,2-3,16H2,1H3
InChIKeyXTAOWSWCEMAIGA-UHFFFAOYSA-N
XLogP4.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.05
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 13628775
Sulindac sulfone methyl ester
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4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
trans-Dihydrorofecoxib
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2-[3-(Benzenesulfonyl)phenyl]propanoic acid
CID 44427691
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CID 69758595
3-(3-Fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one
CID 9975893
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
sodium (4R,5S)-6-hydroxy-5-(4-methylsulfonylphenyl)-4-phenylhexanoate
CID 44323818
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate (CID 134916415) is ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate is C=C(c1ccccc1)C1C=CCC1(C(=O)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate?
The InChIKey is XTAOWSWCEMAIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S/c1-3-26-21(23)22(27(24,25)19-13-8-5-9-14-19)16-10-15-20(22)17(2)18-11-6-4-7-12-18/h4-15,20H,2-3,16H2,1H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate?
ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate has a molecular weight of 382.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 134916415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).