ethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate

C23H30O5S — CID 134865071

IUPACethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate
SMILESCCOC(=O)C12CCCCC1=C(/C=C/CCOS(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C23H30O5S/c1-3-27-22(24)23-15-6-4-9-21(23)19(14-16-23)8-5-7-17-28-29(25,26)20-12-10-18(2)11-13-20/h5,8,10-13H,3-4,6-7,9,14-17H2,1-2H3/b8-5+
InChIKeyQYWUWFICZSQTKD-VMPITWQZSA-N
MW418.56 g/mol
LogP4.86
Rot. Bonds8

About ethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate

ethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate (PubChem CID 134865071) has the molecular formula C23H30O5S and a molecular weight of 418.56 g/mol. Its IUPAC name is ethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate
PubChem CID134865071
Molecular FormulaC23H30O5S
Molecular Weight418.56 g/mol
Exact Mass418.18
IUPAC Nameethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate
SMILESCCOC(=O)C12CCCCC1=C(/C=C/CCOS(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C23H30O5S/c1-3-27-22(24)23-15-6-4-9-21(23)19(14-16-23)8-5-7-17-28-29(25,26)20-12-10-18(2)11-13-20/h5,8,10-13H,3-4,6-7,9,14-17H2,1-2H3/b8-5+
InChIKeyQYWUWFICZSQTKD-VMPITWQZSA-N
XLogP4.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate?
The IUPAC name of ethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate (CID 134865071) is ethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate?
The canonical SMILES for ethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate is CCOC(=O)C12CCCCC1=C(/C=C/CCOS(=O)(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of ethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate?
The InChIKey is QYWUWFICZSQTKD-VMPITWQZSA-N. The full InChI is InChI=1S/C23H30O5S/c1-3-27-22(24)23-15-6-4-9-21(23)19(14-16-23)8-5-7-17-28-29(25,26)20-12-10-18(2)11-13-20/h5,8,10-13H,3-4,6-7,9,14-17H2,1-2H3/b8-5+.
What are the key properties of ethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate?
ethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate is sourced from PubChem (CID 134865071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).