sodium 2-hydroxyundecane-1-sulfonate

C11H23NaO4S — CID 90187667

IUPACsodium 2-hydroxyundecane-1-sulfonate
SMILESCCCCCCCCCC(O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H24O4S.Na/c1-2-3-4-5-6-7-8-9-11(12)10-16(13,14)15;/h11-12H,2-10H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyPAGUBYHEAIXNDS-UHFFFAOYSA-M
MW274.36 g/mol
LogP-0.96
Rot. Bonds10

About sodium 2-hydroxyundecane-1-sulfonate

sodium 2-hydroxyundecane-1-sulfonate (PubChem CID 90187667) has the molecular formula C11H23NaO4S and a molecular weight of 274.36 g/mol. Its IUPAC name is sodium 2-hydroxyundecane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-hydroxyundecane-1-sulfonate
PubChem CID90187667
Molecular FormulaC11H23NaO4S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC Namesodium 2-hydroxyundecane-1-sulfonate
SMILESCCCCCCCCCC(O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H24O4S.Na/c1-2-3-4-5-6-7-8-9-11(12)10-16(13,14)15;/h11-12H,2-10H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyPAGUBYHEAIXNDS-UHFFFAOYSA-M
XLogP-0.96
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 5-0.96
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxyundecane-1-sulfonate?
The IUPAC name of sodium 2-hydroxyundecane-1-sulfonate (CID 90187667) is sodium 2-hydroxyundecane-1-sulfonate.
What is the SMILES notation for sodium 2-hydroxyundecane-1-sulfonate?
The canonical SMILES for sodium 2-hydroxyundecane-1-sulfonate is CCCCCCCCCC(O)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-hydroxyundecane-1-sulfonate?
The InChIKey is PAGUBYHEAIXNDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24O4S.Na/c1-2-3-4-5-6-7-8-9-11(12)10-16(13,14)15;/h11-12H,2-10H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 2-hydroxyundecane-1-sulfonate?
sodium 2-hydroxyundecane-1-sulfonate has a molecular weight of 274.36 g/mol, XLogP of -0.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxyundecane-1-sulfonate is sourced from PubChem (CID 90187667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).