2-(hexanoylamino)ethanesulfonic acid

C8H17NO4S — CID 2245940

IUPAC2-(hexanoylamino)ethanesulfonic acid
SMILESCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C8H17NO4S/c1-2-3-4-5-8(10)9-6-7-14(11,12)13/h2-7H2,1H3,(H,9,10)(H,11,12,13)
InChIKeyADFXUGRCALOSKU-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.57
Rot. Bonds7

About 2-(hexanoylamino)ethanesulfonic acid

2-(hexanoylamino)ethanesulfonic acid (PubChem CID 2245940) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 2-(hexanoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(hexanoylamino)ethanesulfonic acid
PubChem CID2245940
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name2-(hexanoylamino)ethanesulfonic acid
SMILESCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C8H17NO4S/c1-2-3-4-5-8(10)9-6-7-14(11,12)13/h2-7H2,1H3,(H,9,10)(H,11,12,13)
InChIKeyADFXUGRCALOSKU-UHFFFAOYSA-N
XLogP0.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.57
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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Related Compounds

3-(hexanoylamino)propane-1-sulfonic acid
CID 122611271
2-(tetracos-15-enoylamino)ethanesulfonic acid
CID 53394525
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415
3-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
3-(octanoylamino)propane-1-sulfonic acid
CID 101283667
2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid
CID 171117146
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981

Frequently Asked Questions

What is the IUPAC name of 2-(hexanoylamino)ethanesulfonic acid?
The IUPAC name of 2-(hexanoylamino)ethanesulfonic acid (CID 2245940) is 2-(hexanoylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(hexanoylamino)ethanesulfonic acid?
The canonical SMILES for 2-(hexanoylamino)ethanesulfonic acid is CCCCCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-(hexanoylamino)ethanesulfonic acid?
The InChIKey is ADFXUGRCALOSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-2-3-4-5-8(10)9-6-7-14(11,12)13/h2-7H2,1H3,(H,9,10)(H,11,12,13).
What are the key properties of 2-(hexanoylamino)ethanesulfonic acid?
2-(hexanoylamino)ethanesulfonic acid has a molecular weight of 223.29 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexanoylamino)ethanesulfonic acid is sourced from PubChem (CID 2245940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).