2-(tetracosanoylamino)ethanesulfonate

C26H52NO4S- — CID 119058187

IUPAC2-(tetracosanoylamino)ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C26H53NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h2-25H2,1H3,(H,27,28)(H,29,30,31)/p-1
InChIKeyDDCFSFYOVZMRHL-UHFFFAOYSA-M
MW474.77 g/mol
LogP7.25
Rot. Bonds25

About 2-(tetracosanoylamino)ethanesulfonate

2-(tetracosanoylamino)ethanesulfonate (PubChem CID 119058187) has the molecular formula C26H52NO4S- and a molecular weight of 474.77 g/mol. Its IUPAC name is 2-(tetracosanoylamino)ethanesulfonate.

Molecular Properties

Compound Name2-(tetracosanoylamino)ethanesulfonate
PubChem CID119058187
Molecular FormulaC26H52NO4S-
Molecular Weight474.77 g/mol
Exact Mass474.36
IUPAC Name2-(tetracosanoylamino)ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C26H53NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h2-25H2,1H3,(H,27,28)(H,29,30,31)/p-1
InChIKeyDDCFSFYOVZMRHL-UHFFFAOYSA-M
XLogP7.25
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(tetracosanoylamino)ethanesulfonate?
The IUPAC name of 2-(tetracosanoylamino)ethanesulfonate (CID 119058187) is 2-(tetracosanoylamino)ethanesulfonate.
What is the SMILES notation for 2-(tetracosanoylamino)ethanesulfonate?
The canonical SMILES for 2-(tetracosanoylamino)ethanesulfonate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-].
What is the InChIKey of 2-(tetracosanoylamino)ethanesulfonate?
The InChIKey is DDCFSFYOVZMRHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H53NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h2-25H2,1H3,(H,27,28)(H,29,30,31)/p-1.
What are the key properties of 2-(tetracosanoylamino)ethanesulfonate?
2-(tetracosanoylamino)ethanesulfonate has a molecular weight of 474.77 g/mol, XLogP of 7.25, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tetracosanoylamino)ethanesulfonate is sourced from PubChem (CID 119058187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).