sodium 3,9-diethyltridecan-6-yl sulfate

C17H35NaO4S — CID 23719524

IUPACsodium 3,9-diethyltridecan-6-yl sulfate
SMILESCCCCC(CC)CCC(CCC(CC)CC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C17H36O4S.Na/c1-5-9-10-16(8-4)12-14-17(21-22(18,19)20)13-11-15(6-2)7-3;/h15-17H,5-14H2,1-4H3,(H,18,19,20);/q;+1/p-1
InChIKeyDJIKQWNNMSCYPY-UHFFFAOYSA-M
MW358.52 g/mol
LogP2.05
Rot. Bonds14

About sodium 3,9-diethyltridecan-6-yl sulfate

sodium 3,9-diethyltridecan-6-yl sulfate (PubChem CID 23719524) has the molecular formula C17H35NaO4S and a molecular weight of 358.52 g/mol. Its IUPAC name is sodium 3,9-diethyltridecan-6-yl sulfate.

Molecular Properties

Compound Namesodium 3,9-diethyltridecan-6-yl sulfate
PubChem CID23719524
Molecular FormulaC17H35NaO4S
Molecular Weight358.52 g/mol
Exact Mass358.22
IUPAC Namesodium 3,9-diethyltridecan-6-yl sulfate
SMILESCCCCC(CC)CCC(CCC(CC)CC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C17H36O4S.Na/c1-5-9-10-16(8-4)12-14-17(21-22(18,19)20)13-11-15(6-2)7-3;/h15-17H,5-14H2,1-4H3,(H,18,19,20);/q;+1/p-1
InChIKeyDJIKQWNNMSCYPY-UHFFFAOYSA-M
XLogP2.05
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Sodium Tetradecyl Sulfate
CID 23665772
Tetradecyl hydrogen sulfate (ester)
CID 8771
Sodium isononyl sulfate
CID 23689129
(7-Ethyl-2-methylundecan-4-yl) sulfate;hydron
CID 173181972
(7-Ethyl-2-methylundecan-4-yl) sulfate
CID 3711576
disodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate
CID 10815387
Sodium 2-butyloctyl sulfate
CID 23679910
Isodecyl sodium sulfate
CID 23668684
2-Butyloctyl sulfate
CID 135398111
sodium [(2R)-2,6-dimethylheptyl] sulfate
CID 21774547
Sulfurous acid, 2-ethylhexyl tridecyl ester
CID 6420778
Disodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate
CID 10481736

Frequently Asked Questions

What is the IUPAC name of sodium 3,9-diethyltridecan-6-yl sulfate?
The IUPAC name of sodium 3,9-diethyltridecan-6-yl sulfate (CID 23719524) is sodium 3,9-diethyltridecan-6-yl sulfate.
What is the SMILES notation for sodium 3,9-diethyltridecan-6-yl sulfate?
The canonical SMILES for sodium 3,9-diethyltridecan-6-yl sulfate is CCCCC(CC)CCC(CCC(CC)CC)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3,9-diethyltridecan-6-yl sulfate?
The InChIKey is DJIKQWNNMSCYPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36O4S.Na/c1-5-9-10-16(8-4)12-14-17(21-22(18,19)20)13-11-15(6-2)7-3;/h15-17H,5-14H2,1-4H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 3,9-diethyltridecan-6-yl sulfate?
sodium 3,9-diethyltridecan-6-yl sulfate has a molecular weight of 358.52 g/mol, XLogP of 2.05, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,9-diethyltridecan-6-yl sulfate is sourced from PubChem (CID 23719524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).