sodium 2-butyloctyl sulfate

C12H25NaO4S — CID 23679910

IUPACsodium 2-butyloctyl sulfate
SMILESCCCCCCC(CCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H26O4S.Na/c1-3-5-7-8-10-12(9-6-4-2)11-16-17(13,14)15;/h12H,3-11H2,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyQHVJMQSXCDOHMT-UHFFFAOYSA-M
MW288.38 g/mol
LogP0.24
Rot. Bonds11

About sodium 2-butyloctyl sulfate

sodium 2-butyloctyl sulfate (PubChem CID 23679910) has the molecular formula C12H25NaO4S and a molecular weight of 288.38 g/mol. Its IUPAC name is sodium 2-butyloctyl sulfate.

Molecular Properties

Compound Namesodium 2-butyloctyl sulfate
PubChem CID23679910
Molecular FormulaC12H25NaO4S
Molecular Weight288.38 g/mol
Exact Mass288.14
IUPAC Namesodium 2-butyloctyl sulfate
SMILESCCCCCCC(CCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H26O4S.Na/c1-3-5-7-8-10-12(9-6-4-2)11-16-17(13,14)15;/h12H,3-11H2,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyQHVJMQSXCDOHMT-UHFFFAOYSA-M
XLogP0.24
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 50.24
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'}

Analyze sodium 2-butyloctyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sodium Tetradecyl Sulfate
CID 23665772
Sodium Ethasulfate
CID 23662383
Sodium 2-ethylhexyl sulfate
CID 24181097
Tetradecyl hydrogen sulfate (ester)
CID 8771
6-Tridecanol, 3,9-diethyl-, hydrogen sulfate, sodium salt
CID 23719524
Sodium isononyl sulfate
CID 23689129
(7-Ethyl-2-methylundecan-4-yl) sulfate;hydron
CID 173181972
2-Ethylhexyl sulfate(1-)
CID 498033
(7-Ethyl-2-methylundecan-4-yl) sulfate
CID 3711576
disodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate
CID 10815387
6-Methylheptyl Sulfate
CID 10353070
2,6-Dimethylheptyl hydrogen sulfate
CID 21630867

Frequently Asked Questions

What is the IUPAC name of sodium 2-butyloctyl sulfate?
The IUPAC name of sodium 2-butyloctyl sulfate (CID 23679910) is sodium 2-butyloctyl sulfate.
What is the SMILES notation for sodium 2-butyloctyl sulfate?
The canonical SMILES for sodium 2-butyloctyl sulfate is CCCCCCC(CCCC)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-butyloctyl sulfate?
The InChIKey is QHVJMQSXCDOHMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O4S.Na/c1-3-5-7-8-10-12(9-6-4-2)11-16-17(13,14)15;/h12H,3-11H2,1-2H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 2-butyloctyl sulfate?
sodium 2-butyloctyl sulfate has a molecular weight of 288.38 g/mol, XLogP of 0.24, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-butyloctyl sulfate is sourced from PubChem (CID 23679910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).