sodium;dodecane-1-sulfonate;phosphoric acid

C12H28NaO7PS — CID 172782146

IUPACsodium;dodecane-1-sulfonate;phosphoric acid
SMILESCCCCCCCCCCCCS(=O)(=O)[O-].O=P(O)(O)O.[Na+]
InChIInChI=1S/C12H26O3S.Na.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;;1-5(2,3)4/h2-12H2,1H3,(H,13,14,15);;(H3,1,2,3,4)/q;+1;/p-1
InChIKeyOKCODDIKUVUINZ-UHFFFAOYSA-M
MW370.38 g/mol
LogP-0.47
Rot. Bonds11

About sodium;dodecane-1-sulfonate;phosphoric acid

sodium;dodecane-1-sulfonate;phosphoric acid (PubChem CID 172782146) has the molecular formula C12H28NaO7PS and a molecular weight of 370.38 g/mol. Its IUPAC name is sodium;dodecane-1-sulfonate;phosphoric acid.

Molecular Properties

Compound Namesodium;dodecane-1-sulfonate;phosphoric acid
PubChem CID172782146
Molecular FormulaC12H28NaO7PS
Molecular Weight370.38 g/mol
Exact Mass370.12
IUPAC Namesodium;dodecane-1-sulfonate;phosphoric acid
SMILESCCCCCCCCCCCCS(=O)(=O)[O-].O=P(O)(O)O.[Na+]
InChIInChI=1S/C12H26O3S.Na.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;;1-5(2,3)4/h2-12H2,1H3,(H,13,14,15);;(H3,1,2,3,4)/q;+1;/p-1
InChIKeyOKCODDIKUVUINZ-UHFFFAOYSA-M
XLogP-0.47
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium;sodium;dihydrogen phosphate;heptane-1-sulfonate
CID 141142414
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
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171

Frequently Asked Questions

What is the IUPAC name of sodium;dodecane-1-sulfonate;phosphoric acid?
The IUPAC name of sodium;dodecane-1-sulfonate;phosphoric acid (CID 172782146) is sodium;dodecane-1-sulfonate;phosphoric acid.
What is the SMILES notation for sodium;dodecane-1-sulfonate;phosphoric acid?
The canonical SMILES for sodium;dodecane-1-sulfonate;phosphoric acid is CCCCCCCCCCCCS(=O)(=O)[O-].O=P(O)(O)O.[Na+].
What is the InChIKey of sodium;dodecane-1-sulfonate;phosphoric acid?
The InChIKey is OKCODDIKUVUINZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O3S.Na.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;;1-5(2,3)4/h2-12H2,1H3,(H,13,14,15);;(H3,1,2,3,4)/q;+1;/p-1.
What are the key properties of sodium;dodecane-1-sulfonate;phosphoric acid?
sodium;dodecane-1-sulfonate;phosphoric acid has a molecular weight of 370.38 g/mol, XLogP of -0.47, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecane-1-sulfonate;phosphoric acid is sourced from PubChem (CID 172782146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).