2-(icosanoylamino)ethanesulfonic acid

C22H45NO4S — CID 86014199

IUPAC2-(icosanoylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C22H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h2-21H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyVQNADUSXOPUIFY-UHFFFAOYSA-N
MW419.67 g/mol
LogP6.03
Rot. Bonds21

About 2-(icosanoylamino)ethanesulfonic acid

2-(icosanoylamino)ethanesulfonic acid (PubChem CID 86014199) has the molecular formula C22H45NO4S and a molecular weight of 419.67 g/mol. Its IUPAC name is 2-(icosanoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(icosanoylamino)ethanesulfonic acid
PubChem CID86014199
Molecular FormulaC22H45NO4S
Molecular Weight419.67 g/mol
Exact Mass419.31
IUPAC Name2-(icosanoylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C22H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h2-21H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyVQNADUSXOPUIFY-UHFFFAOYSA-N
XLogP6.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.67
LogP ≤ 56.03
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-(icosanoylamino)ethanesulfonic acid?
The IUPAC name of 2-(icosanoylamino)ethanesulfonic acid (CID 86014199) is 2-(icosanoylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(icosanoylamino)ethanesulfonic acid?
The canonical SMILES for 2-(icosanoylamino)ethanesulfonic acid is CCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-(icosanoylamino)ethanesulfonic acid?
The InChIKey is VQNADUSXOPUIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h2-21H2,1H3,(H,23,24)(H,25,26,27).
What are the key properties of 2-(icosanoylamino)ethanesulfonic acid?
2-(icosanoylamino)ethanesulfonic acid has a molecular weight of 419.67 g/mol, XLogP of 6.03, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(icosanoylamino)ethanesulfonic acid is sourced from PubChem (CID 86014199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).