21-undecyltritetracontane-21-sulfonic acid

C54H110O3S — CID 175161908

IUPAC21-undecyltritetracontane-21-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C54H110O3S/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-34-36-38-41-44-47-50-53-54(58(55,56)57,51-48-45-42-39-18-15-12-9-6-3)52-49-46-43-40-37-35-33-31-28-26-24-22-20-17-14-11-8-5-2/h4-53H2,1-3H3,(H,55,56,57)
InChIKeyUKYSXYAWANUZPP-UHFFFAOYSA-N
MW839.54 g/mol
LogP20.18
Rot. Bonds51

About 21-undecyltritetracontane-21-sulfonic acid

21-undecyltritetracontane-21-sulfonic acid (PubChem CID 175161908) has the molecular formula C54H110O3S and a molecular weight of 839.54 g/mol. Its IUPAC name is 21-undecyltritetracontane-21-sulfonic acid.

Molecular Properties

Compound Name21-undecyltritetracontane-21-sulfonic acid
PubChem CID175161908
Molecular FormulaC54H110O3S
Molecular Weight839.54 g/mol
Exact Mass838.82
IUPAC Name21-undecyltritetracontane-21-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C54H110O3S/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-34-36-38-41-44-47-50-53-54(58(55,56)57,51-48-45-42-39-18-15-12-9-6-3)52-49-46-43-40-37-35-33-31-28-26-24-22-20-17-14-11-8-5-2/h4-53H2,1-3H3,(H,55,56,57)
InChIKeyUKYSXYAWANUZPP-UHFFFAOYSA-N
XLogP20.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds51
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.54
LogP ≤ 520.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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8-fluorononadecane-8-sulfonic acid;N-methylmethanamine
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Frequently Asked Questions

What is the IUPAC name of 21-undecyltritetracontane-21-sulfonic acid?
The IUPAC name of 21-undecyltritetracontane-21-sulfonic acid (CID 175161908) is 21-undecyltritetracontane-21-sulfonic acid.
What is the SMILES notation for 21-undecyltritetracontane-21-sulfonic acid?
The canonical SMILES for 21-undecyltritetracontane-21-sulfonic acid is CCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of 21-undecyltritetracontane-21-sulfonic acid?
The InChIKey is UKYSXYAWANUZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H110O3S/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-34-36-38-41-44-47-50-53-54(58(55,56)57,51-48-45-42-39-18-15-12-9-6-3)52-49-46-43-40-37-35-33-31-28-26-24-22-20-17-14-11-8-5-2/h4-53H2,1-3H3,(H,55,56,57).
What are the key properties of 21-undecyltritetracontane-21-sulfonic acid?
21-undecyltritetracontane-21-sulfonic acid has a molecular weight of 839.54 g/mol, XLogP of 20.18, 51 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-undecyltritetracontane-21-sulfonic acid is sourced from PubChem (CID 175161908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).