sodium;heptadecane;2-sulfobutanedioic acid

C21H41NaO7S — CID 174761700

IUPACsodium;heptadecane;2-sulfobutanedioic acid
SMILESCCCC[CH-]CCCCCCCCCCCC.O=C(O)CC(C(=O)O)S(=O)(=O)O.[Na+]
InChIInChI=1S/C17H35.C4H6O7S.Na/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;5-3(6)1-2(4(7)8)12(9,10)11;/h9H,3-8,10-17H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q-1;;+1
InChIKeyFXCTUONMFOCADK-UHFFFAOYSA-N
MW460.61 g/mol
LogP2.50
Rot. Bonds18

About sodium;heptadecane;2-sulfobutanedioic acid

sodium;heptadecane;2-sulfobutanedioic acid (PubChem CID 174761700) has the molecular formula C21H41NaO7S and a molecular weight of 460.61 g/mol. Its IUPAC name is sodium;heptadecane;2-sulfobutanedioic acid.

Molecular Properties

Compound Namesodium;heptadecane;2-sulfobutanedioic acid
PubChem CID174761700
Molecular FormulaC21H41NaO7S
Molecular Weight460.61 g/mol
Exact Mass460.25
IUPAC Namesodium;heptadecane;2-sulfobutanedioic acid
SMILESCCCC[CH-]CCCCCCCCCCCC.O=C(O)CC(C(=O)O)S(=O)(=O)O.[Na+]
InChIInChI=1S/C17H35.C4H6O7S.Na/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;5-3(6)1-2(4(7)8)12(9,10)11;/h9H,3-8,10-17H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q-1;;+1
InChIKeyFXCTUONMFOCADK-UHFFFAOYSA-N
XLogP2.50
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
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dodecanamide;2-sulfobutanedioic acid
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CID 161230992
sodium;1-ethoxydodecane;2-sulfobutanedioic acid
CID 122611329
potassium;1-ethoxynonane;2-sulfobutanedioic acid
CID 122611023
sodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid
CID 175386991
potassium;1-propoxyhexane;2-sulfobutanedioic acid
CID 122610897
sodium;sulfuric acid;tetracosane
CID 158263057
2-sulfobutanedioic acid;hydrate
CID 87187855
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129

Frequently Asked Questions

What is the IUPAC name of sodium;heptadecane;2-sulfobutanedioic acid?
The IUPAC name of sodium;heptadecane;2-sulfobutanedioic acid (CID 174761700) is sodium;heptadecane;2-sulfobutanedioic acid.
What is the SMILES notation for sodium;heptadecane;2-sulfobutanedioic acid?
The canonical SMILES for sodium;heptadecane;2-sulfobutanedioic acid is CCCC[CH-]CCCCCCCCCCCC.O=C(O)CC(C(=O)O)S(=O)(=O)O.[Na+].
What is the InChIKey of sodium;heptadecane;2-sulfobutanedioic acid?
The InChIKey is FXCTUONMFOCADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35.C4H6O7S.Na/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;5-3(6)1-2(4(7)8)12(9,10)11;/h9H,3-8,10-17H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q-1;;+1.
What are the key properties of sodium;heptadecane;2-sulfobutanedioic acid?
sodium;heptadecane;2-sulfobutanedioic acid has a molecular weight of 460.61 g/mol, XLogP of 2.50, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;heptadecane;2-sulfobutanedioic acid is sourced from PubChem (CID 174761700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).