sodium 2-ethylhexyl sulfate

C8H17NaO4S — CID 23662383

IUPACsodium 2-ethylhexyl sulfate
SMILESCCCCC(CC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-3-5-6-8(4-2)7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyDGSDBJMBHCQYGN-UHFFFAOYSA-M
MW232.28 g/mol
LogP-1.32
Rot. Bonds7

About sodium 2-ethylhexyl sulfate

sodium 2-ethylhexyl sulfate (PubChem CID 23662383) has the molecular formula C8H17NaO4S and a molecular weight of 232.28 g/mol. Its IUPAC name is sodium 2-ethylhexyl sulfate.

Molecular Properties

Compound Namesodium 2-ethylhexyl sulfate
PubChem CID23662383
Molecular FormulaC8H17NaO4S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Namesodium 2-ethylhexyl sulfate
SMILESCCCCC(CC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-3-5-6-8(4-2)7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyDGSDBJMBHCQYGN-UHFFFAOYSA-M
XLogP-1.32
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-1.32
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
Sodium 2-ethylhexyl sulfate
CID 24181097
2-Ethylhexyl hydrogen sulfate
CID 31364
Sodium isononyl sulfate
CID 23689129
Sulfuric acid, mono(2-ethylhexyl) ester, ammonium salt (1:1)
CID 53470896
Sodium 2-butyloctyl sulfate
CID 23679910
Isodecyl sodium sulfate
CID 23668684
2-Butyloctyl sulfate
CID 135398111
2-Ethylhexyl sulfate(1-)
CID 498033
Sulfurous acid, 2-ethylhexyl isohexyl ester
CID 6420722
(2R)-2-Ethyl-1-hexanesulfonic acid
CID 5496779
Sodium (2-hexyldecyl) sulphate
CID 23696778

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethylhexyl sulfate?
The IUPAC name of sodium 2-ethylhexyl sulfate (CID 23662383) is sodium 2-ethylhexyl sulfate.
What is the SMILES notation for sodium 2-ethylhexyl sulfate?
The canonical SMILES for sodium 2-ethylhexyl sulfate is CCCCC(CC)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-ethylhexyl sulfate?
The InChIKey is DGSDBJMBHCQYGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O4S.Na/c1-3-5-6-8(4-2)7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2-ethylhexyl sulfate?
sodium 2-ethylhexyl sulfate has a molecular weight of 232.28 g/mol, XLogP of -1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethylhexyl sulfate is sourced from PubChem (CID 23662383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).