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

C21H25BrO6S — CID 134937656

IUPACdiethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate
SMILESCCOC(=O)C(/C=C(\Br)S(=O)(=O)c1ccccc1)(C(=O)OCC)C1C=CCCC1
InChIInChI=1S/C21H25BrO6S/c1-3-27-19(23)21(20(24)28-4-2,16-11-7-5-8-12-16)15-18(22)29(25,26)17-13-9-6-10-14-17/h6-7,9-11,13-16H,3-5,8,12H2,1-2H3/b18-15+
InChIKeyHXADETGPDXWURF-OBGWFSINSA-N
MW485.40 g/mol
LogP4.17
Rot. Bonds8

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

diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate (PubChem CID 134937656) has the molecular formula C21H25BrO6S and a molecular weight of 485.40 g/mol. Its IUPAC name is diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate
PubChem CID134937656
Molecular FormulaC21H25BrO6S
Molecular Weight485.40 g/mol
Exact Mass484.06
IUPAC Namediethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate
SMILESCCOC(=O)C(/C=C(\Br)S(=O)(=O)c1ccccc1)(C(=O)OCC)C1C=CCCC1
InChIInChI=1S/C21H25BrO6S/c1-3-27-19(23)21(20(24)28-4-2,16-11-7-5-8-12-16)15-18(22)29(25,26)17-13-9-6-10-14-17/h6-7,9-11,13-16H,3-5,8,12H2,1-2H3/b18-15+
InChIKeyHXADETGPDXWURF-OBGWFSINSA-N
XLogP4.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 54.17
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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate?
The IUPAC name of diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate (CID 134937656) is diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate.
What is the SMILES notation for diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate?
The canonical SMILES for diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate is CCOC(=O)C(/C=C(\Br)S(=O)(=O)c1ccccc1)(C(=O)OCC)C1C=CCCC1.
What is the InChIKey of diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate?
The InChIKey is HXADETGPDXWURF-OBGWFSINSA-N. The full InChI is InChI=1S/C21H25BrO6S/c1-3-27-19(23)21(20(24)28-4-2,16-11-7-5-8-12-16)15-18(22)29(25,26)17-13-9-6-10-14-17/h6-7,9-11,13-16H,3-5,8,12H2,1-2H3/b18-15+.
What are the key properties of diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate?
diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate has a molecular weight of 485.40 g/mol, XLogP of 4.17, 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-cyclohex-2-en-1-ylpropanedioate is sourced from PubChem (CID 134937656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).