2-octadecylsulfonylpropanoic acid

C21H42O4S — CID 22623737

IUPAC2-octadecylsulfonylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C21H42O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(24,25)20(2)21(22)23/h20H,3-19H2,1-2H3,(H,22,23)
InChIKeyHLFGELLHBDRQHG-UHFFFAOYSA-N
MW390.63 g/mol
LogP6.14
Rot. Bonds19

About 2-octadecylsulfonylpropanoic acid

2-octadecylsulfonylpropanoic acid (PubChem CID 22623737) has the molecular formula C21H42O4S and a molecular weight of 390.63 g/mol. Its IUPAC name is 2-octadecylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-octadecylsulfonylpropanoic acid
PubChem CID22623737
Molecular FormulaC21H42O4S
Molecular Weight390.63 g/mol
Exact Mass390.28
IUPAC Name2-octadecylsulfonylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C21H42O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(24,25)20(2)21(22)23/h20H,3-19H2,1-2H3,(H,22,23)
InChIKeyHLFGELLHBDRQHG-UHFFFAOYSA-N
XLogP6.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.63
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-octadecylsulfonylpropanoic acid?
The IUPAC name of 2-octadecylsulfonylpropanoic acid (CID 22623737) is 2-octadecylsulfonylpropanoic acid.
What is the SMILES notation for 2-octadecylsulfonylpropanoic acid?
The canonical SMILES for 2-octadecylsulfonylpropanoic acid is CCCCCCCCCCCCCCCCCCS(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-octadecylsulfonylpropanoic acid?
The InChIKey is HLFGELLHBDRQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(24,25)20(2)21(22)23/h20H,3-19H2,1-2H3,(H,22,23).
What are the key properties of 2-octadecylsulfonylpropanoic acid?
2-octadecylsulfonylpropanoic acid has a molecular weight of 390.63 g/mol, XLogP of 6.14, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecylsulfonylpropanoic acid is sourced from PubChem (CID 22623737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).