tert-butyl (4Z)-4-ethylidene-7-(4-methylphenyl)sulfonyloxyheptanoate

C20H30O5S — CID 134948292

IUPACtert-butyl (4Z)-4-ethylidene-7-(4-methylphenyl)sulfonyloxyheptanoate
SMILESC/C=C(/CCCOS(=O)(=O)c1ccc(C)cc1)CCC(=O)OC(C)(C)C
InChIInChI=1S/C20H30O5S/c1-6-17(11-14-19(21)25-20(3,4)5)8-7-15-24-26(22,23)18-12-9-16(2)10-13-18/h6,9-10,12-13H,7-8,11,14-15H2,1-5H3/b17-6-
InChIKeyYNPKOXFCOACONH-FMQZQXMHSA-N
MW382.52 g/mol
LogP4.55
Rot. Bonds9

About tert-butyl (4Z)-4-ethylidene-7-(4-methylphenyl)sulfonyloxyheptanoate

tert-butyl (4Z)-4-ethylidene-7-(4-methylphenyl)sulfonyloxyheptanoate (PubChem CID 134948292) has the molecular formula C20H30O5S and a molecular weight of 382.52 g/mol. Its IUPAC name is tert-butyl (4Z)-4-ethylidene-7-(4-methylphenyl)sulfonyloxyheptanoate.

Molecular Properties

Compound Nametert-butyl (4Z)-4-ethylidene-7-(4-methylphenyl)sulfonyloxyheptanoate
PubChem CID134948292
Molecular FormulaC20H30O5S
Molecular Weight382.52 g/mol
Exact Mass382.18
IUPAC Nametert-butyl (4Z)-4-ethylidene-7-(4-methylphenyl)sulfonyloxyheptanoate
SMILESC/C=C(/CCCOS(=O)(=O)c1ccc(C)cc1)CCC(=O)OC(C)(C)C
InChIInChI=1S/C20H30O5S/c1-6-17(11-14-19(21)25-20(3,4)5)8-7-15-24-26(22,23)18-12-9-16(2)10-13-18/h6,9-10,12-13H,7-8,11,14-15H2,1-5H3/b17-6-
InChIKeyYNPKOXFCOACONH-FMQZQXMHSA-N
XLogP4.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4Z)-4-ethylidene-7-(4-methylphenyl)sulfonyloxyheptanoate?
The IUPAC name of tert-butyl (4Z)-4-ethylidene-7-(4-methylphenyl)sulfonyloxyheptanoate (CID 134948292) is tert-butyl (4Z)-4-ethylidene-7-(4-methylphenyl)sulfonyloxyheptanoate.
What is the SMILES notation for tert-butyl (4Z)-4-ethylidene-7-(4-methylphenyl)sulfonyloxyheptanoate?
The canonical SMILES for tert-butyl (4Z)-4-ethylidene-7-(4-methylphenyl)sulfonyloxyheptanoate is C/C=C(/CCCOS(=O)(=O)c1ccc(C)cc1)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4Z)-4-ethylidene-7-(4-methylphenyl)sulfonyloxyheptanoate?
The InChIKey is YNPKOXFCOACONH-FMQZQXMHSA-N. The full InChI is InChI=1S/C20H30O5S/c1-6-17(11-14-19(21)25-20(3,4)5)8-7-15-24-26(22,23)18-12-9-16(2)10-13-18/h6,9-10,12-13H,7-8,11,14-15H2,1-5H3/b17-6-.
What are the key properties of tert-butyl (4Z)-4-ethylidene-7-(4-methylphenyl)sulfonyloxyheptanoate?
tert-butyl (4Z)-4-ethylidene-7-(4-methylphenyl)sulfonyloxyheptanoate has a molecular weight of 382.52 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4Z)-4-ethylidene-7-(4-methylphenyl)sulfonyloxyheptanoate is sourced from PubChem (CID 134948292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).