sodium 1-hydroxydodecane-1-sulfonic acid

C12H26NaO4S+ — CID 54611405

IUPACsodium 1-hydroxydodecane-1-sulfonic acid
SMILESCCCCCCCCCCCC(O)S(=O)(=O)O.[Na+]
InChIInChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)17(14,15)16;/h12-13H,2-11H2,1H3,(H,14,15,16);/q;+1
InChIKeyHUZXGLAOHBABFK-UHFFFAOYSA-N
MW289.39 g/mol
LogP0.12
Rot. Bonds11

About sodium 1-hydroxydodecane-1-sulfonic acid

sodium 1-hydroxydodecane-1-sulfonic acid (PubChem CID 54611405) has the molecular formula C12H26NaO4S+ and a molecular weight of 289.39 g/mol. Its IUPAC name is sodium 1-hydroxydodecane-1-sulfonic acid.

Molecular Properties

Compound Namesodium 1-hydroxydodecane-1-sulfonic acid
PubChem CID54611405
Molecular FormulaC12H26NaO4S+
Molecular Weight289.39 g/mol
Exact Mass289.14
IUPAC Namesodium 1-hydroxydodecane-1-sulfonic acid
SMILESCCCCCCCCCCCC(O)S(=O)(=O)O.[Na+]
InChIInChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)17(14,15)16;/h12-13H,2-11H2,1H3,(H,14,15,16);/q;+1
InChIKeyHUZXGLAOHBABFK-UHFFFAOYSA-N
XLogP0.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxydodecane-1-sulfonic acid?
The IUPAC name of sodium 1-hydroxydodecane-1-sulfonic acid (CID 54611405) is sodium 1-hydroxydodecane-1-sulfonic acid.
What is the SMILES notation for sodium 1-hydroxydodecane-1-sulfonic acid?
The canonical SMILES for sodium 1-hydroxydodecane-1-sulfonic acid is CCCCCCCCCCCC(O)S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 1-hydroxydodecane-1-sulfonic acid?
The InChIKey is HUZXGLAOHBABFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)17(14,15)16;/h12-13H,2-11H2,1H3,(H,14,15,16);/q;+1.
What are the key properties of sodium 1-hydroxydodecane-1-sulfonic acid?
sodium 1-hydroxydodecane-1-sulfonic acid has a molecular weight of 289.39 g/mol, XLogP of 0.12, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxydodecane-1-sulfonic acid is sourced from PubChem (CID 54611405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).