sodium 4-hydroxydodecane-1-sulfonate

C12H25NaO4S — CID 23680038

IUPACsodium 4-hydroxydodecane-1-sulfonate
SMILESCCCCCCCCC(O)CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-9-12(13)10-8-11-17(14,15)16;/h12-13H,2-11H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyXKHWYRZEGLEBHG-UHFFFAOYSA-M
MW288.38 g/mol
LogP-0.57
Rot. Bonds11

About sodium 4-hydroxydodecane-1-sulfonate

sodium 4-hydroxydodecane-1-sulfonate (PubChem CID 23680038) has the molecular formula C12H25NaO4S and a molecular weight of 288.38 g/mol. Its IUPAC name is sodium 4-hydroxydodecane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-hydroxydodecane-1-sulfonate
PubChem CID23680038
Molecular FormulaC12H25NaO4S
Molecular Weight288.38 g/mol
Exact Mass288.14
IUPAC Namesodium 4-hydroxydodecane-1-sulfonate
SMILESCCCCCCCCC(O)CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-9-12(13)10-8-11-17(14,15)16;/h12-13H,2-11H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyXKHWYRZEGLEBHG-UHFFFAOYSA-M
XLogP-0.57
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
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'}

Analyze sodium 4-hydroxydodecane-1-sulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxydodecane-1-sulfonate?
The IUPAC name of sodium 4-hydroxydodecane-1-sulfonate (CID 23680038) is sodium 4-hydroxydodecane-1-sulfonate.
What is the SMILES notation for sodium 4-hydroxydodecane-1-sulfonate?
The canonical SMILES for sodium 4-hydroxydodecane-1-sulfonate is CCCCCCCCC(O)CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-hydroxydodecane-1-sulfonate?
The InChIKey is XKHWYRZEGLEBHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-9-12(13)10-8-11-17(14,15)16;/h12-13H,2-11H2,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 4-hydroxydodecane-1-sulfonate?
sodium 4-hydroxydodecane-1-sulfonate has a molecular weight of 288.38 g/mol, XLogP of -0.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxydodecane-1-sulfonate is sourced from PubChem (CID 23680038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).