sodium;dodecane;2-hydroxyethanesulfonic acid

C14H31NaO4S — CID 174297331

IUPACsodium;dodecane;2-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)CCO.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H25.C2H6O4S.Na/c1-3-5-7-9-11-12-10-8-6-4-2;3-1-2-7(4,5)6;/h1,3-12H2,2H3;3H,1-2H2,(H,4,5,6);/q-1;;+1
InChIKeyUOPZEGPSDWIPPU-UHFFFAOYSA-N
MW318.46 g/mol
LogP0.61
Rot. Bonds11

About sodium;dodecane;2-hydroxyethanesulfonic acid

sodium;dodecane;2-hydroxyethanesulfonic acid (PubChem CID 174297331) has the molecular formula C14H31NaO4S and a molecular weight of 318.46 g/mol. Its IUPAC name is sodium;dodecane;2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Namesodium;dodecane;2-hydroxyethanesulfonic acid
PubChem CID174297331
Molecular FormulaC14H31NaO4S
Molecular Weight318.46 g/mol
Exact Mass318.18
IUPAC Namesodium;dodecane;2-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)CCO.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H25.C2H6O4S.Na/c1-3-5-7-9-11-12-10-8-6-4-2;3-1-2-7(4,5)6;/h1,3-12H2,2H3;3H,1-2H2,(H,4,5,6);/q-1;;+1
InChIKeyUOPZEGPSDWIPPU-UHFFFAOYSA-N
XLogP0.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;propane-1-sulfonic acid
CID 175857379
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
sodium tritriacontane
CID 150964196
lithium tridecane
CID 11321439
lithium heptadecane
CID 12950399
bis(octan-1-ol);oxotitanium(2+);bis(tetradecane)
CID 87176299
sodium;dodecane-1-sulfonic acid;hydride;hydrochloride
CID 175497473
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;2-hydroxyethanesulfonic acid?
The IUPAC name of sodium;dodecane;2-hydroxyethanesulfonic acid (CID 174297331) is sodium;dodecane;2-hydroxyethanesulfonic acid.
What is the SMILES notation for sodium;dodecane;2-hydroxyethanesulfonic acid?
The canonical SMILES for sodium;dodecane;2-hydroxyethanesulfonic acid is O=S(=O)(O)CCO.[CH2-]CCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;dodecane;2-hydroxyethanesulfonic acid?
The InChIKey is UOPZEGPSDWIPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25.C2H6O4S.Na/c1-3-5-7-9-11-12-10-8-6-4-2;3-1-2-7(4,5)6;/h1,3-12H2,2H3;3H,1-2H2,(H,4,5,6);/q-1;;+1.
What are the key properties of sodium;dodecane;2-hydroxyethanesulfonic acid?
sodium;dodecane;2-hydroxyethanesulfonic acid has a molecular weight of 318.46 g/mol, XLogP of 0.61, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecane;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 174297331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).