azanium 2-ethylhexyl sulfate

C8H21NO4S — CID 53470896

IUPACazanium 2-ethylhexyl sulfate
SMILESCCCCC(CC)COS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C8H18O4S.H3N/c1-3-5-6-8(4-2)7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);1H3
InChIKeyZJSHKBMGBWALPK-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.06
Rot. Bonds7

About azanium 2-ethylhexyl sulfate

azanium 2-ethylhexyl sulfate (PubChem CID 53470896) has the molecular formula C8H21NO4S and a molecular weight of 227.33 g/mol. Its IUPAC name is azanium 2-ethylhexyl sulfate.

Molecular Properties

Compound Nameazanium 2-ethylhexyl sulfate
PubChem CID53470896
Molecular FormulaC8H21NO4S
Molecular Weight227.33 g/mol
Exact Mass227.12
IUPAC Nameazanium 2-ethylhexyl sulfate
SMILESCCCCC(CC)COS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C8H18O4S.H3N/c1-3-5-6-8(4-2)7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);1H3
InChIKeyZJSHKBMGBWALPK-UHFFFAOYSA-N
XLogP2.06
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
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 Ethasulfate
CID 23662383
Sodium 2-ethylhexyl sulfate
CID 24181097
2-Ethylhexyl hydrogen sulfate
CID 31364
2-Propylpentyl Sulfamate
CID 71718858
2-Butyloctyl sulfate
CID 135398111
2-Ethylhexyl sulfate(1-)
CID 498033
Sulfurous acid, 2-ethylhexyl isohexyl ester
CID 6420722
Ammonium isodecyl sulphate
CID 57354781
(2R)-2-Ethyl-1-hexanesulfonic acid
CID 5496779
2-Ethyl-1-hexanol sulfate sodium salt
CID 23619811
2-Ethylhexyl sulfate;hydron
CID 173139000
3,7-Dimethyloctyl sulfamate
CID 91844921

Frequently Asked Questions

What is the IUPAC name of azanium 2-ethylhexyl sulfate?
The IUPAC name of azanium 2-ethylhexyl sulfate (CID 53470896) is azanium 2-ethylhexyl sulfate.
What is the SMILES notation for azanium 2-ethylhexyl sulfate?
The canonical SMILES for azanium 2-ethylhexyl sulfate is CCCCC(CC)COS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-ethylhexyl sulfate?
The InChIKey is ZJSHKBMGBWALPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S.H3N/c1-3-5-6-8(4-2)7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);1H3.
What are the key properties of azanium 2-ethylhexyl sulfate?
azanium 2-ethylhexyl sulfate has a molecular weight of 227.33 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-ethylhexyl sulfate is sourced from PubChem (CID 53470896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).