sodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid

C27H53NaO8S — CID 175386991

IUPACsodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCC[CH-]CCCS(=O)(=O)O.O=C(O)CC(O)C(=O)O.[Na+]
InChIInChI=1S/C23H47O3S.C4H6O5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(24,25)26;5-2(4(8)9)1-3(6)7;/h20H,2-19,21-23H2,1H3,(H,24,25,26);2,5H,1H2,(H,6,7)(H,8,9);/q-1;;+1
InChIKeyOMXIGXMVMUMXMS-UHFFFAOYSA-N
MW560.77 g/mol
LogP3.81
Rot. Bonds25

About sodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid

sodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid (PubChem CID 175386991) has the molecular formula C27H53NaO8S and a molecular weight of 560.77 g/mol. Its IUPAC name is sodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid
PubChem CID175386991
Molecular FormulaC27H53NaO8S
Molecular Weight560.77 g/mol
Exact Mass560.34
IUPAC Namesodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCC[CH-]CCCS(=O)(=O)O.O=C(O)CC(O)C(=O)O.[Na+]
InChIInChI=1S/C23H47O3S.C4H6O5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(24,25)26;5-2(4(8)9)1-3(6)7;/h20H,2-19,21-23H2,1H3,(H,24,25,26);2,5H,1H2,(H,6,7)(H,8,9);/q-1;;+1
InChIKeyOMXIGXMVMUMXMS-UHFFFAOYSA-N
XLogP3.81
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.77
LogP ≤ 53.81
H-Bond Donors ≤ 54
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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid?
The IUPAC name of sodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid (CID 175386991) is sodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid.
What is the SMILES notation for sodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid?
The canonical SMILES for sodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid is CCCCCCCCCCCCCCCCCCC[CH-]CCCS(=O)(=O)O.O=C(O)CC(O)C(=O)O.[Na+].
What is the InChIKey of sodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid?
The InChIKey is OMXIGXMVMUMXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47O3S.C4H6O5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(24,25)26;5-2(4(8)9)1-3(6)7;/h20H,2-19,21-23H2,1H3,(H,24,25,26);2,5H,1H2,(H,6,7)(H,8,9);/q-1;;+1.
What are the key properties of sodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid?
sodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid has a molecular weight of 560.77 g/mol, XLogP of 3.81, 25 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid is sourced from PubChem (CID 175386991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).