sodium;1-ethoxydodecane;2-sulfobutanedioic acid

C18H35NaO8S — CID 122611329

IUPACsodium;1-ethoxydodecane;2-sulfobutanedioic acid
SMILESO=C(O)CC(C(=O)O)S(=O)(=O)O.[CH2-]COCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C14H29O.C4H6O7S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-4-2;5-3(6)1-2(4(7)8)12(9,10)11;/h2-14H2,1H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q-1;;+1
InChIKeyWPOIDGVKRJVFAB-UHFFFAOYSA-N
MW434.53 g/mol
LogP0.56
Rot. Bonds16

About sodium;1-ethoxydodecane;2-sulfobutanedioic acid

sodium;1-ethoxydodecane;2-sulfobutanedioic acid (PubChem CID 122611329) has the molecular formula C18H35NaO8S and a molecular weight of 434.53 g/mol. Its IUPAC name is sodium;1-ethoxydodecane;2-sulfobutanedioic acid.

Molecular Properties

Compound Namesodium;1-ethoxydodecane;2-sulfobutanedioic acid
PubChem CID122611329
Molecular FormulaC18H35NaO8S
Molecular Weight434.53 g/mol
Exact Mass434.20
IUPAC Namesodium;1-ethoxydodecane;2-sulfobutanedioic acid
SMILESO=C(O)CC(C(=O)O)S(=O)(=O)O.[CH2-]COCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C14H29O.C4H6O7S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-4-2;5-3(6)1-2(4(7)8)12(9,10)11;/h2-14H2,1H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q-1;;+1
InChIKeyWPOIDGVKRJVFAB-UHFFFAOYSA-N
XLogP0.56
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

barium(2+);2-sulfobutanedioic acid;bis(tridecane)
CID 158468828
calcium;bis(octane);2-sulfobutanedioic acid
CID 87143470
potassium;1-ethoxynonane;2-sulfobutanedioic acid
CID 122611023
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174802871
4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
CID 161124687
4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611369
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
potassium;1-propoxyhexane;2-sulfobutanedioic acid
CID 122610897
sodium;heptadecane;2-sulfobutanedioic acid
CID 174761700
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922

Frequently Asked Questions

What is the IUPAC name of sodium;1-ethoxydodecane;2-sulfobutanedioic acid?
The IUPAC name of sodium;1-ethoxydodecane;2-sulfobutanedioic acid (CID 122611329) is sodium;1-ethoxydodecane;2-sulfobutanedioic acid.
What is the SMILES notation for sodium;1-ethoxydodecane;2-sulfobutanedioic acid?
The canonical SMILES for sodium;1-ethoxydodecane;2-sulfobutanedioic acid is O=C(O)CC(C(=O)O)S(=O)(=O)O.[CH2-]COCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;1-ethoxydodecane;2-sulfobutanedioic acid?
The InChIKey is WPOIDGVKRJVFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29O.C4H6O7S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-4-2;5-3(6)1-2(4(7)8)12(9,10)11;/h2-14H2,1H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q-1;;+1.
What are the key properties of sodium;1-ethoxydodecane;2-sulfobutanedioic acid?
sodium;1-ethoxydodecane;2-sulfobutanedioic acid has a molecular weight of 434.53 g/mol, XLogP of 0.56, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-ethoxydodecane;2-sulfobutanedioic acid is sourced from PubChem (CID 122611329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).