sodium [(1E,3E)-icosa-1,3-dienyl] sulfate

C20H37NaO4S — CID 23682122

IUPACsodium [(1E,3E)-icosa-1,3-dienyl] sulfate
SMILESCCCCCCCCCCCCCCCC/C=C/C=C/OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H38O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(21,22)23;/h17-20H,2-16H2,1H3,(H,21,22,23);/q;+1/p-1/b18-17+,20-19+;
InChIKeyXHHKMYVTDAVUBA-LESNOEQDSA-M
MW396.57 g/mol
LogP3.41
Rot. Bonds18

About sodium [(1E,3E)-icosa-1,3-dienyl] sulfate

sodium [(1E,3E)-icosa-1,3-dienyl] sulfate (PubChem CID 23682122) has the molecular formula C20H37NaO4S and a molecular weight of 396.57 g/mol. Its IUPAC name is sodium [(1E,3E)-icosa-1,3-dienyl] sulfate.

Molecular Properties

Compound Namesodium [(1E,3E)-icosa-1,3-dienyl] sulfate
PubChem CID23682122
Molecular FormulaC20H37NaO4S
Molecular Weight396.57 g/mol
Exact Mass396.23
IUPAC Namesodium [(1E,3E)-icosa-1,3-dienyl] sulfate
SMILESCCCCCCCCCCCCCCCC/C=C/C=C/OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H38O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(21,22)23;/h17-20H,2-16H2,1H3,(H,21,22,23);/q;+1/p-1/b18-17+,20-19+;
InChIKeyXHHKMYVTDAVUBA-LESNOEQDSA-M
XLogP3.41
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 53.41
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 docosa-1,3-dienyl sulfate
CID 74086116
sodium [(E)-octadec-1-enyl] sulfate
CID 23682132
calcium bis([(E)-tetradec-1-enyl] sulfate)
CID 101286792
calcium bis([(E)-heptadec-1-enyl] sulfate)
CID 101286801
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 [(1E,3E)-icosa-1,3-dienyl] sulfate?
The IUPAC name of sodium [(1E,3E)-icosa-1,3-dienyl] sulfate (CID 23682122) is sodium [(1E,3E)-icosa-1,3-dienyl] sulfate.
What is the SMILES notation for sodium [(1E,3E)-icosa-1,3-dienyl] sulfate?
The canonical SMILES for sodium [(1E,3E)-icosa-1,3-dienyl] sulfate is CCCCCCCCCCCCCCCC/C=C/C=C/OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(1E,3E)-icosa-1,3-dienyl] sulfate?
The InChIKey is XHHKMYVTDAVUBA-LESNOEQDSA-M. The full InChI is InChI=1S/C20H38O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(21,22)23;/h17-20H,2-16H2,1H3,(H,21,22,23);/q;+1/p-1/b18-17+,20-19+;.
What are the key properties of sodium [(1E,3E)-icosa-1,3-dienyl] sulfate?
sodium [(1E,3E)-icosa-1,3-dienyl] sulfate has a molecular weight of 396.57 g/mol, XLogP of 3.41, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(1E,3E)-icosa-1,3-dienyl] sulfate is sourced from PubChem (CID 23682122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).