diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate

C20H23BrO6S — CID 134936687

IUPACdiethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate
SMILESCCOC(=O)C(/C=C(\Br)S(=O)(=O)c1ccccc1)(C(=O)OCC)C1C=CCC1
InChIInChI=1S/C20H23BrO6S/c1-3-26-18(22)20(19(23)27-4-2,15-10-8-9-11-15)14-17(21)28(24,25)16-12-6-5-7-13-16/h5-8,10,12-15H,3-4,9,11H2,1-2H3/b17-14+
InChIKeyALVWZGZQKHWNJE-SAPNQHFASA-N
MW471.37 g/mol
LogP3.78
Rot. Bonds8

About diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate

diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate (PubChem CID 134936687) has the molecular formula C20H23BrO6S and a molecular weight of 471.37 g/mol. Its IUPAC name is diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate
PubChem CID134936687
Molecular FormulaC20H23BrO6S
Molecular Weight471.37 g/mol
Exact Mass470.04
IUPAC Namediethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate
SMILESCCOC(=O)C(/C=C(\Br)S(=O)(=O)c1ccccc1)(C(=O)OCC)C1C=CCC1
InChIInChI=1S/C20H23BrO6S/c1-3-26-18(22)20(19(23)27-4-2,15-10-8-9-11-15)14-17(21)28(24,25)16-12-6-5-7-13-16/h5-8,10,12-15H,3-4,9,11H2,1-2H3/b17-14+
InChIKeyALVWZGZQKHWNJE-SAPNQHFASA-N
XLogP3.78
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(2-bromoallyl)propanedioate
CID 394473
Diethyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1,1-dicarboxylate
CID 163297668
Diethyl 2-(4,4-difluoro-4-(phenylsulfonyl)butyl)malonate
CID 163297756
diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
CID 10926913
Ethyl 1-(benzenesulfonyl)-2-ethenylcyclopent-3-ene-1-carboxylate
CID 134916292
Ethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate
CID 134916414
diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate
CID 134937656
trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate
CID 135049919
Dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate
CID 15732241
Ethyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 15933253
Diethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-methylpropanedioate
CID 9998982
diethyl 2-[(E)-2-(benzenesulfonyl)but-2-enyl]propanedioate
CID 10066715

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate?
The IUPAC name of diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate (CID 134936687) is diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate.
What is the SMILES notation for diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate?
The canonical SMILES for diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate is CCOC(=O)C(/C=C(\Br)S(=O)(=O)c1ccccc1)(C(=O)OCC)C1C=CCC1.
What is the InChIKey of diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate?
The InChIKey is ALVWZGZQKHWNJE-SAPNQHFASA-N. The full InChI is InChI=1S/C20H23BrO6S/c1-3-26-18(22)20(19(23)27-4-2,15-10-8-9-11-15)14-17(21)28(24,25)16-12-6-5-7-13-16/h5-8,10,12-15H,3-4,9,11H2,1-2H3/b17-14+.
What are the key properties of diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate?
diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate has a molecular weight of 471.37 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate is sourced from PubChem (CID 134936687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).