sodium;sulfuric acid;tridecan-1-olate

C13H29NaO5S — CID 175074836

IUPACsodium;sulfuric acid;tridecan-1-olate
SMILESCCCCCCCCCCCCC[O-].O=S(=O)(O)O.[Na+]
InChIInChI=1S/C13H27O.Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;;1-5(2,3)4/h2-13H2,1H3;;(H2,1,2,3,4)/q-1;+1;
InChIKeyYWOYERBGYROBAN-UHFFFAOYSA-N
MW320.43 g/mol
LogP0.01
Rot. Bonds11

About sodium;sulfuric acid;tridecan-1-olate

sodium;sulfuric acid;tridecan-1-olate (PubChem CID 175074836) has the molecular formula C13H29NaO5S and a molecular weight of 320.43 g/mol. Its IUPAC name is sodium;sulfuric acid;tridecan-1-olate.

Molecular Properties

Compound Namesodium;sulfuric acid;tridecan-1-olate
PubChem CID175074836
Molecular FormulaC13H29NaO5S
Molecular Weight320.43 g/mol
Exact Mass320.16
IUPAC Namesodium;sulfuric acid;tridecan-1-olate
SMILESCCCCCCCCCCCCC[O-].O=S(=O)(O)O.[Na+]
InChIInChI=1S/C13H27O.Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;;1-5(2,3)4/h2-13H2,1H3;;(H2,1,2,3,4)/q-1;+1;
InChIKeyYWOYERBGYROBAN-UHFFFAOYSA-N
XLogP0.01
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 50.01
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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Related Compounds

sodium;sulfuric acid;tetradecane
CID 170922474
sodium;hydride;sulfuric acid;undecane
CID 172996516
sodium octadecan-1-olate
CID 23689332
sulfuric acid;tridecane
CID 91872702
magnesium;disodium;dodecane;hydride;sulfuric acid
CID 175302264
sodium;bis(dodecane);ethanol;hydride;sulfuric acid
CID 175019584
barium(2+);bis(octadecan-1-olate)
CID 23324389
magnesium decan-1-olate
CID 3015949
calcium bis(decan-1-olate)
CID 141290490
calcium bis(octan-1-olate)
CID 87749670
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954

Frequently Asked Questions

What is the IUPAC name of sodium;sulfuric acid;tridecan-1-olate?
The IUPAC name of sodium;sulfuric acid;tridecan-1-olate (CID 175074836) is sodium;sulfuric acid;tridecan-1-olate.
What is the SMILES notation for sodium;sulfuric acid;tridecan-1-olate?
The canonical SMILES for sodium;sulfuric acid;tridecan-1-olate is CCCCCCCCCCCCC[O-].O=S(=O)(O)O.[Na+].
What is the InChIKey of sodium;sulfuric acid;tridecan-1-olate?
The InChIKey is YWOYERBGYROBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27O.Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;;1-5(2,3)4/h2-13H2,1H3;;(H2,1,2,3,4)/q-1;+1;.
What are the key properties of sodium;sulfuric acid;tridecan-1-olate?
sodium;sulfuric acid;tridecan-1-olate has a molecular weight of 320.43 g/mol, XLogP of 0.01, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;sulfuric acid;tridecan-1-olate is sourced from PubChem (CID 175074836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).