methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate

C28H40O5S — CID 85129707

IUPACmethyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate
SMILESCOC(=O)CCCC=CCC=CCC=CCC=CCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H40O5S/c1-26-21-23-27(24-22-26)34(30,31)33-25-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-28(29)32-2/h3,5-6,8-9,11-12,14,21-24H,4,7,10,13,15-20,25H2,1-2H3
InChIKeyNNAXWRJPIXJAKQ-UHFFFAOYSA-N
MW488.69 g/mol
LogP7.00
Rot. Bonds18

About methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate

methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate (PubChem CID 85129707) has the molecular formula C28H40O5S and a molecular weight of 488.69 g/mol. Its IUPAC name is methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Namemethyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate
PubChem CID85129707
Molecular FormulaC28H40O5S
Molecular Weight488.69 g/mol
Exact Mass488.26
IUPAC Namemethyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate
SMILESCOC(=O)CCCC=CCC=CCC=CCC=CCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H40O5S/c1-26-21-23-27(24-22-26)34(30,31)33-25-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-28(29)32-2/h3,5-6,8-9,11-12,14,21-24H,4,7,10,13,15-20,25H2,1-2H3
InChIKeyNNAXWRJPIXJAKQ-UHFFFAOYSA-N
XLogP7.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.69
LogP ≤ 57.00
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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Related Compounds

[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate
CID 14189671
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate
CID 10346674
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
[(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate
CID 10723113
(E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate
CID 90871798
methyl (5Z,8Z,11Z,14Z)-20-acetyloxyicosa-5,8,11,14-tetraenoate
CID 53253746
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
methyl (E)-12-(4-methylphenyl)dodec-11-enoate
CID 169218729
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469

Frequently Asked Questions

What is the IUPAC name of methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate?
The IUPAC name of methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate (CID 85129707) is methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate.
What is the SMILES notation for methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate?
The canonical SMILES for methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate is COC(=O)CCCC=CCC=CCC=CCC=CCCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate?
The InChIKey is NNAXWRJPIXJAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O5S/c1-26-21-23-27(24-22-26)34(30,31)33-25-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-28(29)32-2/h3,5-6,8-9,11-12,14,21-24H,4,7,10,13,15-20,25H2,1-2H3.
What are the key properties of methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate?
methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate has a molecular weight of 488.69 g/mol, XLogP of 7.00, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 85129707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).