ethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate

C20H28O6SSi — CID 15093063

IUPACethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(S(=O)(=O)c2ccccc2)C(OC)(O[Si](C)(C)C)C=CC1
InChIInChI=1S/C20H28O6SSi/c1-6-25-19(21)16-11-10-14-20(24-2,26-28(3,4)5)18(15-16)27(22,23)17-12-8-7-9-13-17/h7-10,12-15,18H,6,11H2,1-5H3
InChIKeyNMTHGTHOKNPONF-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.47
Rot. Bonds7

About ethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate

ethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate (PubChem CID 15093063) has the molecular formula C20H28O6SSi and a molecular weight of 424.59 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
PubChem CID15093063
Molecular FormulaC20H28O6SSi
Molecular Weight424.59 g/mol
Exact Mass424.14
IUPAC Nameethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(S(=O)(=O)c2ccccc2)C(OC)(O[Si](C)(C)C)C=CC1
InChIInChI=1S/C20H28O6SSi/c1-6-25-19(21)16-11-10-14-20(24-2,26-28(3,4)5)18(15-16)27(22,23)17-12-8-7-9-13-17/h7-10,12-15,18H,6,11H2,1-5H3
InChIKeyNMTHGTHOKNPONF-UHFFFAOYSA-N
XLogP3.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate (CID 15093063) is ethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate is CCOC(=O)C1=CC(S(=O)(=O)c2ccccc2)C(OC)(O[Si](C)(C)C)C=CC1.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The InChIKey is NMTHGTHOKNPONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6SSi/c1-6-25-19(21)16-11-10-14-20(24-2,26-28(3,4)5)18(15-16)27(22,23)17-12-8-7-9-13-17/h7-10,12-15,18H,6,11H2,1-5H3.
What are the key properties of ethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
ethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate has a molecular weight of 424.59 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 15093063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).