sodium octan-3-yl sulfate

C8H17NaO4S — CID 23682861

IUPACsodium octan-3-yl sulfate
SMILESCCCCCC(CC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-3-5-6-7-8(4-2)12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyQVXIOGITPAYFSZ-UHFFFAOYSA-M
MW232.28 g/mol
LogP-1.17
Rot. Bonds7

About sodium octan-3-yl sulfate

sodium octan-3-yl sulfate (PubChem CID 23682861) has the molecular formula C8H17NaO4S and a molecular weight of 232.28 g/mol. Its IUPAC name is sodium octan-3-yl sulfate.

Molecular Properties

Compound Namesodium octan-3-yl sulfate
PubChem CID23682861
Molecular FormulaC8H17NaO4S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Namesodium octan-3-yl sulfate
SMILESCCCCCC(CC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-3-5-6-7-8(4-2)12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyQVXIOGITPAYFSZ-UHFFFAOYSA-M
XLogP-1.17
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 ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sodium Lauryl Sulfate
CID 3423265
Sodium Myristyl Sulfate
CID 23665770
Sodium Tridecyl Sulfate
CID 23668353
Sodium Decyl Sulfate
CID 23665771
Cetyl sulfate sodium salt
CID 23695542
Sodium Stearyl Sulfate
CID 23673604
Sodium nonyl sulfate
CID 23677967
Sodium Octyl Sulfate
CID 2735107
Npc315034
CID 4329331
dodecyl sulfate, (sodium salt)
CID 21909502
Sodium Heptadecyl Sulfate
CID 23670849
n-Octyl sulfate
CID 5121662

Frequently Asked Questions

What is the IUPAC name of sodium octan-3-yl sulfate?
The IUPAC name of sodium octan-3-yl sulfate (CID 23682861) is sodium octan-3-yl sulfate.
What is the SMILES notation for sodium octan-3-yl sulfate?
The canonical SMILES for sodium octan-3-yl sulfate is CCCCCC(CC)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium octan-3-yl sulfate?
The InChIKey is QVXIOGITPAYFSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O4S.Na/c1-3-5-6-7-8(4-2)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 octan-3-yl sulfate?
sodium octan-3-yl sulfate has a molecular weight of 232.28 g/mol, XLogP of -1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium octan-3-yl sulfate is sourced from PubChem (CID 23682861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).