18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid

C23H43NO6S — CID 161187387

IUPAC18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid
SMILESCC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H43NO6S/c1-21(25)17-16-20-31(29,30)24-22(26)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-23(27)28/h2-20H2,1H3,(H,24,26)(H,27,28)
InChIKeyMFODVCZAARIWHP-UHFFFAOYSA-N
MW461.67 g/mol
LogP5.13
Rot. Bonds22

About 18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid

18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid (PubChem CID 161187387) has the molecular formula C23H43NO6S and a molecular weight of 461.67 g/mol. Its IUPAC name is 18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid.

Molecular Properties

Compound Name18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid
PubChem CID161187387
Molecular FormulaC23H43NO6S
Molecular Weight461.67 g/mol
Exact Mass461.28
IUPAC Name18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid
SMILESCC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H43NO6S/c1-21(25)17-16-20-31(29,30)24-22(26)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-23(27)28/h2-20H2,1H3,(H,24,26)(H,27,28)
InChIKeyMFODVCZAARIWHP-UHFFFAOYSA-N
XLogP5.13
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

18-(butylsulfonylamino)-18-oxooctadecanoic acid
CID 58954514
N-butylsulfonylhexadecanamide
CID 58954596
N-pentylsulfonylundecanamide
CID 87719410
N-(4-oxobutylsulfonyl)hexadecanamide
CID 57454992
8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid
CID 159429348
18-[[4-[2-[2-[(4R)-4-carboxy-7-[(1-carboxy-4-oxopentyl)amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid
CID 58427292
octanedioic acid;propanedioic acid
CID 159733947
icosanedioic acid;propanedioic acid
CID 87463757
pentadecane-2,14-dione
CID 10966641
docosane-2,21-dione
CID 537416
methane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid
CID 157231678
14-oxo-14-[[(2R)-5-oxohexan-2-yl]amino]tetradecanoic acid
CID 129234537

Frequently Asked Questions

What is the IUPAC name of 18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid?
The IUPAC name of 18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid (CID 161187387) is 18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid.
What is the SMILES notation for 18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid?
The canonical SMILES for 18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid is CC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid?
The InChIKey is MFODVCZAARIWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO6S/c1-21(25)17-16-20-31(29,30)24-22(26)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-23(27)28/h2-20H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid?
18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid has a molecular weight of 461.67 g/mol, XLogP of 5.13, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid is sourced from PubChem (CID 161187387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).