ethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate

C27H34O6S2Si — CID 11071654

IUPACethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate
SMILESCCOC(=O)/C=C1\CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1/C(C)=C\[Si](C)(C)C
InChIInChI=1S/C27H34O6S2Si/c1-6-33-26(28)17-22-18-27(19-25(22)21(2)20-36(3,4)5,34(29,30)23-13-9-7-10-14-23)35(31,32)24-15-11-8-12-16-24/h7-17,20,25H,6,18-19H2,1-5H3/b21-20-,22-17+
InChIKeyXSRGSJUGVBNALO-DDBSYNCKSA-N
MW546.78 g/mol
LogP5.35
Rot. Bonds8

About ethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate

ethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate (PubChem CID 11071654) has the molecular formula C27H34O6S2Si and a molecular weight of 546.78 g/mol. Its IUPAC name is ethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate
PubChem CID11071654
Molecular FormulaC27H34O6S2Si
Molecular Weight546.78 g/mol
Exact Mass546.16
IUPAC Nameethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate
SMILESCCOC(=O)/C=C1\CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1/C(C)=C\[Si](C)(C)C
InChIInChI=1S/C27H34O6S2Si/c1-6-33-26(28)17-22-18-27(19-25(22)21(2)20-36(3,4)5,34(29,30)23-13-9-7-10-14-23)35(31,32)24-15-11-8-12-16-24/h7-17,20,25H,6,18-19H2,1-5H3/b21-20-,22-17+
InChIKeyXSRGSJUGVBNALO-DDBSYNCKSA-N
XLogP5.35
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.78
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-phenylcyclobutylidene)acetate
CID 178132588
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ethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate
CID 134872793
ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate
CID 91388825
cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 99999029
ethyl (2E)-2-(5-phenyloxolan-2-ylidene)acetate
CID 117046633
ethyl (2Z)-2-(4-hydroxy-4-phenylpyrrolidin-2-ylidene)acetate
CID 11514306
ethyl N-(benzenesulfonyl)-N-propan-2-ylcarbamate
CID 54135692
diethyl (3Z)-3-[1-[benzyl(dimethyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate
CID 102074245
ethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate
CID 25098648
ethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate
CID 72711564
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate?
The IUPAC name of ethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate (CID 11071654) is ethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate is CCOC(=O)/C=C1\CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1/C(C)=C\[Si](C)(C)C.
What is the InChIKey of ethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate?
The InChIKey is XSRGSJUGVBNALO-DDBSYNCKSA-N. The full InChI is InChI=1S/C27H34O6S2Si/c1-6-33-26(28)17-22-18-27(19-25(22)21(2)20-36(3,4)5,34(29,30)23-13-9-7-10-14-23)35(31,32)24-15-11-8-12-16-24/h7-17,20,25H,6,18-19H2,1-5H3/b21-20-,22-17+.
What are the key properties of ethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate?
ethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate has a molecular weight of 546.78 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate is sourced from PubChem (CID 11071654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).