2-(docosanoylamino)ethanesulfonic acid

C24H49NO4S — CID 42607333

IUPAC2-(docosanoylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C24H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h2-23H2,1H3,(H,25,26)(H,27,28,29)
InChIKeySAIMYQVCHHQQMU-UHFFFAOYSA-N
MW447.73 g/mol
LogP6.81
Rot. Bonds23

About 2-(docosanoylamino)ethanesulfonic acid

2-(docosanoylamino)ethanesulfonic acid (PubChem CID 42607333) has the molecular formula C24H49NO4S and a molecular weight of 447.73 g/mol. Its IUPAC name is 2-(docosanoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(docosanoylamino)ethanesulfonic acid
PubChem CID42607333
Molecular FormulaC24H49NO4S
Molecular Weight447.73 g/mol
Exact Mass447.34
IUPAC Name2-(docosanoylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C24H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h2-23H2,1H3,(H,25,26)(H,27,28,29)
InChIKeySAIMYQVCHHQQMU-UHFFFAOYSA-N
XLogP6.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.73
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-(docosanoylamino)ethanesulfonic acid?
The IUPAC name of 2-(docosanoylamino)ethanesulfonic acid (CID 42607333) is 2-(docosanoylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(docosanoylamino)ethanesulfonic acid?
The canonical SMILES for 2-(docosanoylamino)ethanesulfonic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-(docosanoylamino)ethanesulfonic acid?
The InChIKey is SAIMYQVCHHQQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h2-23H2,1H3,(H,25,26)(H,27,28,29).
What are the key properties of 2-(docosanoylamino)ethanesulfonic acid?
2-(docosanoylamino)ethanesulfonic acid has a molecular weight of 447.73 g/mol, XLogP of 6.81, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(docosanoylamino)ethanesulfonic acid is sourced from PubChem (CID 42607333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).