sodium 1-methoxy-1-oxododecane-2-sulfonate

C13H25NaO5S — CID 23691031

IUPACsodium 1-methoxy-1-oxododecane-2-sulfonate
SMILESCCCCCCCCCCC(C(=O)OC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H26O5S.Na/c1-3-4-5-6-7-8-9-10-11-12(13(14)18-2)19(15,16)17;/h12H,3-11H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyDNCZMGOTDKJANE-UHFFFAOYSA-M
MW316.40 g/mol
LogP-0.39
Rot. Bonds11

About sodium 1-methoxy-1-oxododecane-2-sulfonate

sodium 1-methoxy-1-oxododecane-2-sulfonate (PubChem CID 23691031) has the molecular formula C13H25NaO5S and a molecular weight of 316.40 g/mol. Its IUPAC name is sodium 1-methoxy-1-oxododecane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-methoxy-1-oxododecane-2-sulfonate
PubChem CID23691031
Molecular FormulaC13H25NaO5S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Namesodium 1-methoxy-1-oxododecane-2-sulfonate
SMILESCCCCCCCCCCC(C(=O)OC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H26O5S.Na/c1-3-4-5-6-7-8-9-10-11-12(13(14)18-2)19(15,16)17;/h12H,3-11H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyDNCZMGOTDKJANE-UHFFFAOYSA-M
XLogP-0.39
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 1-methoxy-1-oxododecane-2-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 1-methoxy-1-oxododecane-2-sulfonate?
The IUPAC name of sodium 1-methoxy-1-oxododecane-2-sulfonate (CID 23691031) is sodium 1-methoxy-1-oxododecane-2-sulfonate.
What is the SMILES notation for sodium 1-methoxy-1-oxododecane-2-sulfonate?
The canonical SMILES for sodium 1-methoxy-1-oxododecane-2-sulfonate is CCCCCCCCCCC(C(=O)OC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-methoxy-1-oxododecane-2-sulfonate?
The InChIKey is DNCZMGOTDKJANE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26O5S.Na/c1-3-4-5-6-7-8-9-10-11-12(13(14)18-2)19(15,16)17;/h12H,3-11H2,1-2H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 1-methoxy-1-oxododecane-2-sulfonate?
sodium 1-methoxy-1-oxododecane-2-sulfonate has a molecular weight of 316.40 g/mol, XLogP of -0.39, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methoxy-1-oxododecane-2-sulfonate is sourced from PubChem (CID 23691031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).