sodium;2-ethylhexyl sulfate;hydrate

C8H19NaO5S — CID 71464356

IUPACsodium;2-ethylhexyl sulfate;hydrate
SMILESCCCCC(CC)COS(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C8H18O4S.Na.H2O/c1-3-5-6-8(4-2)7-12-13(9,10)11;;/h8H,3-7H2,1-2H3,(H,9,10,11);;1H2/q;+1;/p-1
InChIKeyNTIXQJINVNYHTK-UHFFFAOYSA-M
MW250.29 g/mol
LogP-2.14
Rot. Bonds7

About sodium;2-ethylhexyl sulfate;hydrate

sodium;2-ethylhexyl sulfate;hydrate (PubChem CID 71464356) has the molecular formula C8H19NaO5S and a molecular weight of 250.29 g/mol. Its IUPAC name is sodium;2-ethylhexyl sulfate;hydrate.

Molecular Properties

Compound Namesodium;2-ethylhexyl sulfate;hydrate
PubChem CID71464356
Molecular FormulaC8H19NaO5S
Molecular Weight250.29 g/mol
Exact Mass250.09
IUPAC Namesodium;2-ethylhexyl sulfate;hydrate
SMILESCCCCC(CC)COS(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C8H18O4S.Na.H2O/c1-3-5-6-8(4-2)7-12-13(9,10)11;;/h8H,3-7H2,1-2H3,(H,9,10,11);;1H2/q;+1;/p-1
InChIKeyNTIXQJINVNYHTK-UHFFFAOYSA-M
XLogP-2.14
TPSA97.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 5-2.14
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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Frequently Asked Questions

What is the IUPAC name of sodium;2-ethylhexyl sulfate;hydrate?
The IUPAC name of sodium;2-ethylhexyl sulfate;hydrate (CID 71464356) is sodium;2-ethylhexyl sulfate;hydrate.
What is the SMILES notation for sodium;2-ethylhexyl sulfate;hydrate?
The canonical SMILES for sodium;2-ethylhexyl sulfate;hydrate is CCCCC(CC)COS(=O)(=O)[O-].O.[Na+].
What is the InChIKey of sodium;2-ethylhexyl sulfate;hydrate?
The InChIKey is NTIXQJINVNYHTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O4S.Na.H2O/c1-3-5-6-8(4-2)7-12-13(9,10)11;;/h8H,3-7H2,1-2H3,(H,9,10,11);;1H2/q;+1;/p-1.
What are the key properties of sodium;2-ethylhexyl sulfate;hydrate?
sodium;2-ethylhexyl sulfate;hydrate has a molecular weight of 250.29 g/mol, XLogP of -2.14, 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;hydrate is sourced from PubChem (CID 71464356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).