3-(octanoylamino)propane-1-sulfonic acid

C11H23NO4S — CID 101283667

IUPAC3-(octanoylamino)propane-1-sulfonic acid
SMILESCCCCCCCC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C11H23NO4S/c1-2-3-4-5-6-8-11(13)12-9-7-10-17(14,15)16/h2-10H2,1H3,(H,12,13)(H,14,15,16)
InChIKeyOLOGLAXJOGOKKX-UHFFFAOYSA-N
MW265.37 g/mol
LogP1.74
Rot. Bonds10

About 3-(octanoylamino)propane-1-sulfonic acid

3-(octanoylamino)propane-1-sulfonic acid (PubChem CID 101283667) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is 3-(octanoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(octanoylamino)propane-1-sulfonic acid
PubChem CID101283667
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC Name3-(octanoylamino)propane-1-sulfonic acid
SMILESCCCCCCCC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C11H23NO4S/c1-2-3-4-5-6-8-11(13)12-9-7-10-17(14,15)16/h2-10H2,1H3,(H,12,13)(H,14,15,16)
InChIKeyOLOGLAXJOGOKKX-UHFFFAOYSA-N
XLogP1.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 51.74
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-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
3-(hexanoylamino)propane-1-sulfonic acid
CID 122611271
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
N-nonyltridecanamide
CID 154228217
N-pentylicosanamide
CID 139961886
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664

Frequently Asked Questions

What is the IUPAC name of 3-(octanoylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(octanoylamino)propane-1-sulfonic acid (CID 101283667) is 3-(octanoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(octanoylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(octanoylamino)propane-1-sulfonic acid is CCCCCCCC(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(octanoylamino)propane-1-sulfonic acid?
The InChIKey is OLOGLAXJOGOKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO4S/c1-2-3-4-5-6-8-11(13)12-9-7-10-17(14,15)16/h2-10H2,1H3,(H,12,13)(H,14,15,16).
What are the key properties of 3-(octanoylamino)propane-1-sulfonic acid?
3-(octanoylamino)propane-1-sulfonic acid has a molecular weight of 265.37 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octanoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 101283667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).