2-(hexadecanoylamino)ethanesulfonic acid

C18H37NO4S — CID 14504290

IUPAC2-(hexadecanoylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyLPDJCYFKKSLKRO-UHFFFAOYSA-N
MW363.56 g/mol
LogP4.47
Rot. Bonds17

About 2-(hexadecanoylamino)ethanesulfonic acid

2-(hexadecanoylamino)ethanesulfonic acid (PubChem CID 14504290) has the molecular formula C18H37NO4S and a molecular weight of 363.56 g/mol. Its IUPAC name is 2-(hexadecanoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(hexadecanoylamino)ethanesulfonic acid
PubChem CID14504290
Molecular FormulaC18H37NO4S
Molecular Weight363.56 g/mol
Exact Mass363.24
IUPAC Name2-(hexadecanoylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyLPDJCYFKKSLKRO-UHFFFAOYSA-N
XLogP4.47
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.56
LogP ≤ 54.47
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-(hexadecanoylamino)ethanesulfonic acid?
The IUPAC name of 2-(hexadecanoylamino)ethanesulfonic acid (CID 14504290) is 2-(hexadecanoylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(hexadecanoylamino)ethanesulfonic acid?
The canonical SMILES for 2-(hexadecanoylamino)ethanesulfonic acid is CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-(hexadecanoylamino)ethanesulfonic acid?
The InChIKey is LPDJCYFKKSLKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23).
What are the key properties of 2-(hexadecanoylamino)ethanesulfonic acid?
2-(hexadecanoylamino)ethanesulfonic acid has a molecular weight of 363.56 g/mol, XLogP of 4.47, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecanoylamino)ethanesulfonic acid is sourced from PubChem (CID 14504290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).