ethyl 3-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylidenecyclopentene-1-carboxylate

C23H34O5SSi — CID 15531771

IUPACethyl 3-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylidenecyclopentene-1-carboxylate
SMILESC=C1CC(C(=O)OCC)=C(C(C)O[Si](C)(C)C(C)(C)C)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H34O5SSi/c1-9-27-22(24)19-15-16(2)21(29(25,26)18-13-11-10-12-14-18)20(19)17(3)28-30(7,8)23(4,5)6/h10-14,17,21H,2,9,15H2,1,3-8H3
InChIKeySKBDPKWLZVLQJO-UHFFFAOYSA-N
MW450.67 g/mol
LogP5.06
Rot. Bonds7

About ethyl 3-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylidenecyclopentene-1-carboxylate

ethyl 3-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylidenecyclopentene-1-carboxylate (PubChem CID 15531771) has the molecular formula C23H34O5SSi and a molecular weight of 450.67 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylidenecyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylidenecyclopentene-1-carboxylate
PubChem CID15531771
Molecular FormulaC23H34O5SSi
Molecular Weight450.67 g/mol
Exact Mass450.19
IUPAC Nameethyl 3-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylidenecyclopentene-1-carboxylate
SMILESC=C1CC(C(=O)OCC)=C(C(C)O[Si](C)(C)C(C)(C)C)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H34O5SSi/c1-9-27-22(24)19-15-16(2)21(29(25,26)18-13-11-10-12-14-18)20(19)17(3)28-30(7,8)23(4,5)6/h10-14,17,21H,2,9,15H2,1,3-8H3
InChIKeySKBDPKWLZVLQJO-UHFFFAOYSA-N
XLogP5.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylidenecyclopentene-1-carboxylate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylidenecyclopentene-1-carboxylate (CID 15531771) is ethyl 3-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylidenecyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylidenecyclopentene-1-carboxylate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylidenecyclopentene-1-carboxylate is C=C1CC(C(=O)OCC)=C(C(C)O[Si](C)(C)C(C)(C)C)C1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylidenecyclopentene-1-carboxylate?
The InChIKey is SKBDPKWLZVLQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5SSi/c1-9-27-22(24)19-15-16(2)21(29(25,26)18-13-11-10-12-14-18)20(19)17(3)28-30(7,8)23(4,5)6/h10-14,17,21H,2,9,15H2,1,3-8H3.
What are the key properties of ethyl 3-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylidenecyclopentene-1-carboxylate?
ethyl 3-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylidenecyclopentene-1-carboxylate has a molecular weight of 450.67 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylidenecyclopentene-1-carboxylate is sourced from PubChem (CID 15531771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).