sodium;dodecane;propane-1-sulfonic acid

C15H33NaO3S — CID 175857379

IUPACsodium;dodecane;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H25.C3H8O3S.Na/c1-3-5-7-9-11-12-10-8-6-4-2;1-2-3-7(4,5)6;/h1,3-12H2,2H3;2-3H2,1H3,(H,4,5,6);/q-1;;+1
InChIKeyIECHIUKRZJUADZ-UHFFFAOYSA-N
MW316.48 g/mol
LogP2.03
Rot. Bonds11

About sodium;dodecane;propane-1-sulfonic acid

sodium;dodecane;propane-1-sulfonic acid (PubChem CID 175857379) has the molecular formula C15H33NaO3S and a molecular weight of 316.48 g/mol. Its IUPAC name is sodium;dodecane;propane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;dodecane;propane-1-sulfonic acid
PubChem CID175857379
Molecular FormulaC15H33NaO3S
Molecular Weight316.48 g/mol
Exact Mass316.20
IUPAC Namesodium;dodecane;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H25.C3H8O3S.Na/c1-3-5-7-9-11-12-10-8-6-4-2;1-2-3-7(4,5)6;/h1,3-12H2,2H3;2-3H2,1H3,(H,4,5,6);/q-1;;+1
InChIKeyIECHIUKRZJUADZ-UHFFFAOYSA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;dodecane;2-hydroxyethanesulfonic acid
CID 174297331
sodium;sulfurothioic O-acid;tetradecane
CID 174431751
sodium;dodecane;ethene;sulfuric acid
CID 158930988
potassium;hexadecane;sulfuric acid
CID 159048192
decane-1-sulfonic acid
CID 157391186
lithium heptadecane
CID 12950399
sodium tritriacontane
CID 150964196
lithium tridecane
CID 11321439
sodium;dodecane-1-sulfonic acid;hydride;hydrochloride
CID 175497473
azane;octadecane-1-sulfonic acid
CID 173437409
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294

Frequently Asked Questions

What is the IUPAC name of sodium;dodecane;propane-1-sulfonic acid?
The IUPAC name of sodium;dodecane;propane-1-sulfonic acid (CID 175857379) is sodium;dodecane;propane-1-sulfonic acid.
What is the SMILES notation for sodium;dodecane;propane-1-sulfonic acid?
The canonical SMILES for sodium;dodecane;propane-1-sulfonic acid is CCCS(=O)(=O)O.[CH2-]CCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;dodecane;propane-1-sulfonic acid?
The InChIKey is IECHIUKRZJUADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25.C3H8O3S.Na/c1-3-5-7-9-11-12-10-8-6-4-2;1-2-3-7(4,5)6;/h1,3-12H2,2H3;2-3H2,1H3,(H,4,5,6);/q-1;;+1.
What are the key properties of sodium;dodecane;propane-1-sulfonic acid?
sodium;dodecane;propane-1-sulfonic acid has a molecular weight of 316.48 g/mol, XLogP of 2.03, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecane;propane-1-sulfonic acid is sourced from PubChem (CID 175857379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).