methylsulfonyl docosa-2,4,6,8,10,12-hexaenoate

C23H34O4S — CID 87372444

IUPACmethylsulfonyl docosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OS(C)(=O)=O
InChIInChI=1S/C23H34O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)27-28(2,25)26/h11-22H,3-10H2,1-2H3
InChIKeyVGLBSWHYDKJMIK-UHFFFAOYSA-N
MW406.59 g/mol
LogP5.97
Rot. Bonds15

About methylsulfonyl docosa-2,4,6,8,10,12-hexaenoate

methylsulfonyl docosa-2,4,6,8,10,12-hexaenoate (PubChem CID 87372444) has the molecular formula C23H34O4S and a molecular weight of 406.59 g/mol. Its IUPAC name is methylsulfonyl docosa-2,4,6,8,10,12-hexaenoate.

Molecular Properties

Compound Namemethylsulfonyl docosa-2,4,6,8,10,12-hexaenoate
PubChem CID87372444
Molecular FormulaC23H34O4S
Molecular Weight406.59 g/mol
Exact Mass406.22
IUPAC Namemethylsulfonyl docosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OS(C)(=O)=O
InChIInChI=1S/C23H34O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)27-28(2,25)26/h11-22H,3-10H2,1-2H3
InChIKeyVGLBSWHYDKJMIK-UHFFFAOYSA-N
XLogP5.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
icosa-2,4-dieneperoxoic acid
CID 174983513
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
tricosa-3,5,7,9,11,13-hexaen-2-one
CID 123320913
(3E,5E,7E)-heptadeca-3,5,7-trien-2-one
CID 167627017
pentadeca-3,5,7-trien-2-one
CID 91106763
propyl octadeca-2,4-dienoate
CID 87964592

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl docosa-2,4,6,8,10,12-hexaenoate?
The IUPAC name of methylsulfonyl docosa-2,4,6,8,10,12-hexaenoate (CID 87372444) is methylsulfonyl docosa-2,4,6,8,10,12-hexaenoate.
What is the SMILES notation for methylsulfonyl docosa-2,4,6,8,10,12-hexaenoate?
The canonical SMILES for methylsulfonyl docosa-2,4,6,8,10,12-hexaenoate is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OS(C)(=O)=O.
What is the InChIKey of methylsulfonyl docosa-2,4,6,8,10,12-hexaenoate?
The InChIKey is VGLBSWHYDKJMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)27-28(2,25)26/h11-22H,3-10H2,1-2H3.
What are the key properties of methylsulfonyl docosa-2,4,6,8,10,12-hexaenoate?
methylsulfonyl docosa-2,4,6,8,10,12-hexaenoate has a molecular weight of 406.59 g/mol, XLogP of 5.97, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl docosa-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 87372444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).