sodium 2-ethylhexyl hydrogen sulfate

C8H18NaO4S+ — CID 23619811

IUPACsodium 2-ethylhexyl hydrogen 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
InChIKeyDGSDBJMBHCQYGN-UHFFFAOYSA-N
MW233.28 g/mol
LogP-0.97
Rot. Bonds7

About sodium 2-ethylhexyl hydrogen sulfate

sodium 2-ethylhexyl hydrogen sulfate (PubChem CID 23619811) has the molecular formula C8H18NaO4S+ and a molecular weight of 233.28 g/mol. Its IUPAC name is sodium 2-ethylhexyl hydrogen sulfate.

Molecular Properties

Compound Namesodium 2-ethylhexyl hydrogen sulfate
PubChem CID23619811
Molecular FormulaC8H18NaO4S+
Molecular Weight233.28 g/mol
Exact Mass233.08
IUPAC Namesodium 2-ethylhexyl hydrogen 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
InChIKeyDGSDBJMBHCQYGN-UHFFFAOYSA-N
XLogP-0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium Ethasulfate
CID 23662383
Sodium 2-ethylhexyl sulfate
CID 24181097
2-Ethylhexyl hydrogen sulfate
CID 31364
Tetradecyl hydrogen sulfate (ester)
CID 8771
Sulfuric acid, mono(2-ethylhexyl) ester, ammonium salt (1:1)
CID 53470896
6-Methylheptyl Sulfate
CID 10353070
2,6-Dimethylheptyl hydrogen sulfate
CID 21630867
Sodium 2-butyloctyl sulfate
CID 23679910
(2R)-2,6-dimethylheptyl hydrogen sulfate
CID 10263052
2-Ethylhexyl sulfate(1-)
CID 498033
Sulfurous acid, 2-ethylhexyl isohexyl ester
CID 6420722
7-Methyloctyl hydrogen sulfate
CID 161542

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethylhexyl hydrogen sulfate?
The IUPAC name of sodium 2-ethylhexyl hydrogen sulfate (CID 23619811) is sodium 2-ethylhexyl hydrogen sulfate.
What is the SMILES notation for sodium 2-ethylhexyl hydrogen sulfate?
The canonical SMILES for sodium 2-ethylhexyl hydrogen sulfate is CCCCC(CC)COS(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2-ethylhexyl hydrogen sulfate?
The InChIKey is DGSDBJMBHCQYGN-UHFFFAOYSA-N. 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.
What are the key properties of sodium 2-ethylhexyl hydrogen sulfate?
sodium 2-ethylhexyl hydrogen sulfate has a molecular weight of 233.28 g/mol, XLogP of -0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethylhexyl hydrogen sulfate is sourced from PubChem (CID 23619811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).