sodium docosa-1,3-dienyl sulfate

C22H41NaO4S — CID 74086116

IUPACsodium docosa-1,3-dienyl sulfate
SMILESCCCCCCCCCCCCCCCCCCC=CC=COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H42O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27(23,24)25;/h19-22H,2-18H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyCFBBCQFOGDIFFE-UHFFFAOYSA-M
MW424.62 g/mol
LogP4.19
Rot. Bonds20

About sodium docosa-1,3-dienyl sulfate

sodium docosa-1,3-dienyl sulfate (PubChem CID 74086116) has the molecular formula C22H41NaO4S and a molecular weight of 424.62 g/mol. Its IUPAC name is sodium docosa-1,3-dienyl sulfate.

Molecular Properties

Compound Namesodium docosa-1,3-dienyl sulfate
PubChem CID74086116
Molecular FormulaC22H41NaO4S
Molecular Weight424.62 g/mol
Exact Mass424.26
IUPAC Namesodium docosa-1,3-dienyl sulfate
SMILESCCCCCCCCCCCCCCCCCCC=CC=COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H42O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27(23,24)25;/h19-22H,2-18H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyCFBBCQFOGDIFFE-UHFFFAOYSA-M
XLogP4.19
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium [(1E,3E)-icosa-1,3-dienyl] sulfate
CID 23682122
sodium [(E)-octadec-1-enyl] sulfate
CID 23682132
calcium bis([(E)-heptadec-1-enyl] sulfate)
CID 101286801
calcium bis([(E)-tetradec-1-enyl] sulfate)
CID 101286792
sodium [(E)-hex-1-enyl] sulfate
CID 101286764
sodium [(Z)-dec-3-enyl] sulfate
CID 102352098
(22E)-heptatetraconta-22,24-diene
CID 56629131
(5E,7E)-hexadeca-5,7-diene
CID 13032294
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938
sodium (E)-tritriacont-2-ene-1-sulfonate
CID 102060459
sodium (Z)-octadec-1-ene-1-sulfonate
CID 23695355
1-nona-1,3-dienoxynona-1,3-diene
CID 57138043

Frequently Asked Questions

What is the IUPAC name of sodium docosa-1,3-dienyl sulfate?
The IUPAC name of sodium docosa-1,3-dienyl sulfate (CID 74086116) is sodium docosa-1,3-dienyl sulfate.
What is the SMILES notation for sodium docosa-1,3-dienyl sulfate?
The canonical SMILES for sodium docosa-1,3-dienyl sulfate is CCCCCCCCCCCCCCCCCCC=CC=COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium docosa-1,3-dienyl sulfate?
The InChIKey is CFBBCQFOGDIFFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H42O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27(23,24)25;/h19-22H,2-18H2,1H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium docosa-1,3-dienyl sulfate?
sodium docosa-1,3-dienyl sulfate has a molecular weight of 424.62 g/mol, XLogP of 4.19, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium docosa-1,3-dienyl sulfate is sourced from PubChem (CID 74086116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).