sodium;2-ethylhexan-1-ol;sulfate

C8H18NaO5S- — CID 20976016

IUPACsodium;2-ethylhexan-1-ol;sulfate
SMILESCCCCC(CC)CO.O=S(=O)([O-])[O-].[Na+]
InChIInChI=1S/C8H18O.Na.H2O4S/c1-3-5-6-8(4-2)7-9;;1-5(2,3)4/h8-9H,3-7H2,1-2H3;;(H2,1,2,3,4)/q;+1;/p-2
InChIKeyLLBYKNCXLWUARQ-UHFFFAOYSA-L
MW249.28 g/mol
LogP-2.14
Rot. Bonds5

About sodium;2-ethylhexan-1-ol;sulfate

sodium;2-ethylhexan-1-ol;sulfate (PubChem CID 20976016) has the molecular formula C8H18NaO5S- and a molecular weight of 249.28 g/mol. Its IUPAC name is sodium;2-ethylhexan-1-ol;sulfate.

Molecular Properties

Compound Namesodium;2-ethylhexan-1-ol;sulfate
PubChem CID20976016
Molecular FormulaC8H18NaO5S-
Molecular Weight249.28 g/mol
Exact Mass249.08
IUPAC Namesodium;2-ethylhexan-1-ol;sulfate
SMILESCCCCC(CC)CO.O=S(=O)([O-])[O-].[Na+]
InChIInChI=1S/C8H18O.Na.H2O4S/c1-3-5-6-8(4-2)7-9;;1-5(2,3)4/h8-9H,3-7H2,1-2H3;;(H2,1,2,3,4)/q;+1;/p-2
InChIKeyLLBYKNCXLWUARQ-UHFFFAOYSA-L
XLogP-2.14
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 5-2.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-Hexanol, 2-ethyl-, magnesium salt (2:1)
CID 74764164
2-ethylhexan-1-ol;hydron
CID 175010288
2-ethylhexan-1-ol;iron
CID 22477032
CID 159249113
CID 159249113
2-ethylhexan-1-ol;zirconium;trihydrochloride
CID 173397810
disodium;bis(2-methylhexan-1-ol);sulfate
CID 173330548
2-ethylhexan-1-ol;trichlorotitanium
CID 22251739
2-ethylhexan-1-ol;2-hexyloctan-1-ol
CID 146216303
2-ethyldodecan-1-ol
CID 545553
butanedioic acid;2-ethylhexan-1-ol
CID 159770263
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene
CID 139528593

Frequently Asked Questions

What is the IUPAC name of sodium;2-ethylhexan-1-ol;sulfate?
The IUPAC name of sodium;2-ethylhexan-1-ol;sulfate (CID 20976016) is sodium;2-ethylhexan-1-ol;sulfate.
What is the SMILES notation for sodium;2-ethylhexan-1-ol;sulfate?
The canonical SMILES for sodium;2-ethylhexan-1-ol;sulfate is CCCCC(CC)CO.O=S(=O)([O-])[O-].[Na+].
What is the InChIKey of sodium;2-ethylhexan-1-ol;sulfate?
The InChIKey is LLBYKNCXLWUARQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H18O.Na.H2O4S/c1-3-5-6-8(4-2)7-9;;1-5(2,3)4/h8-9H,3-7H2,1-2H3;;(H2,1,2,3,4)/q;+1;/p-2.
What are the key properties of sodium;2-ethylhexan-1-ol;sulfate?
sodium;2-ethylhexan-1-ol;sulfate has a molecular weight of 249.28 g/mol, XLogP of -2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-ethylhexan-1-ol;sulfate is sourced from PubChem (CID 20976016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).