sodium 3-tetradecylselanylpropane-1-sulfonate

C17H35NaO3SSe — CID 155668962

IUPACsodium 3-tetradecylselanylpropane-1-sulfonate
SMILESCCCCCCCCCCCCCC[Se]CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C17H36O3SSe.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-17-14-15-21(18,19)20;/h2-17H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyMKUYBUVQNRPLKI-UHFFFAOYSA-M
MW421.48 g/mol
LogP2.17
Rot. Bonds17

About sodium 3-tetradecylselanylpropane-1-sulfonate

sodium 3-tetradecylselanylpropane-1-sulfonate (PubChem CID 155668962) has the molecular formula C17H35NaO3SSe and a molecular weight of 421.48 g/mol. Its IUPAC name is sodium 3-tetradecylselanylpropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-tetradecylselanylpropane-1-sulfonate
PubChem CID155668962
Molecular FormulaC17H35NaO3SSe
Molecular Weight421.48 g/mol
Exact Mass422.14
IUPAC Namesodium 3-tetradecylselanylpropane-1-sulfonate
SMILESCCCCCCCCCCCCCC[Se]CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C17H36O3SSe.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-17-14-15-21(18,19)20;/h2-17H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyMKUYBUVQNRPLKI-UHFFFAOYSA-M
XLogP2.17
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium dodecane-1-sulfonate
CID 23665726
disodium;dodecane-1-sulfonate;hydroxide
CID 141290299
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
potassium tridecane-1-sulfonate
CID 23711351
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
sodium;pentane-1-sulfonate;hydrate
CID 23693099
zinc bis(tetradecane-1-sulfonate)
CID 139716467

Frequently Asked Questions

What is the IUPAC name of sodium 3-tetradecylselanylpropane-1-sulfonate?
The IUPAC name of sodium 3-tetradecylselanylpropane-1-sulfonate (CID 155668962) is sodium 3-tetradecylselanylpropane-1-sulfonate.
What is the SMILES notation for sodium 3-tetradecylselanylpropane-1-sulfonate?
The canonical SMILES for sodium 3-tetradecylselanylpropane-1-sulfonate is CCCCCCCCCCCCCC[Se]CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-tetradecylselanylpropane-1-sulfonate?
The InChIKey is MKUYBUVQNRPLKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36O3SSe.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-17-14-15-21(18,19)20;/h2-17H2,1H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 3-tetradecylselanylpropane-1-sulfonate?
sodium 3-tetradecylselanylpropane-1-sulfonate has a molecular weight of 421.48 g/mol, XLogP of 2.17, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-tetradecylselanylpropane-1-sulfonate is sourced from PubChem (CID 155668962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).