ethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate

C24H36O4S — CID 54489008

IUPACethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate
SMILESCCOC(=O)CCCCCC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H36O4S/c1-5-28-22(25)17-11-7-10-16-21(23-19(2)13-12-18-24(23,3)4)29(26,27)20-14-8-6-9-15-20/h6,8-9,14-15,21H,5,7,10-13,16-18H2,1-4H3
InChIKeyXUKLHRAVWKLEQT-UHFFFAOYSA-N
MW420.62 g/mol
LogP5.87
Rot. Bonds10

About ethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate

ethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate (PubChem CID 54489008) has the molecular formula C24H36O4S and a molecular weight of 420.62 g/mol. Its IUPAC name is ethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate
PubChem CID54489008
Molecular FormulaC24H36O4S
Molecular Weight420.62 g/mol
Exact Mass420.23
IUPAC Nameethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate
SMILESCCOC(=O)CCCCCC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H36O4S/c1-5-28-22(25)17-11-7-10-16-21(23-19(2)13-12-18-24(23,3)4)29(26,27)20-14-8-6-9-15-20/h6,8-9,14-15,21H,5,7,10-13,16-18H2,1-4H3
InChIKeyXUKLHRAVWKLEQT-UHFFFAOYSA-N
XLogP5.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate?
The IUPAC name of ethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate (CID 54489008) is ethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate.
What is the SMILES notation for ethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate?
The canonical SMILES for ethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate is CCOC(=O)CCCCCC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate?
The InChIKey is XUKLHRAVWKLEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4S/c1-5-28-22(25)17-11-7-10-16-21(23-19(2)13-12-18-24(23,3)4)29(26,27)20-14-8-6-9-15-20/h6,8-9,14-15,21H,5,7,10-13,16-18H2,1-4H3.
What are the key properties of ethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate?
ethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate has a molecular weight of 420.62 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate is sourced from PubChem (CID 54489008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).