16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid

C20H35NO7S — CID 71468135

IUPAC16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
SMILESO=C(CCCCCCCCCCCCCCCS(=O)(=O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H35NO7S/c22-18-15-16-19(23)21(18)28-20(24)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-29(25,26)27/h1-17H2,(H,25,26,27)
InChIKeyCUKCPVSOHIATNP-UHFFFAOYSA-N
MW433.57 g/mol
LogP3.94
Rot. Bonds17

About 16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid

16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid (PubChem CID 71468135) has the molecular formula C20H35NO7S and a molecular weight of 433.57 g/mol. Its IUPAC name is 16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid.

Molecular Properties

Compound Name16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
PubChem CID71468135
Molecular FormulaC20H35NO7S
Molecular Weight433.57 g/mol
Exact Mass433.21
IUPAC Name16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
SMILESO=C(CCCCCCCCCCCCCCCS(=O)(=O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H35NO7S/c22-18-15-16-19(23)21(18)28-20(24)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-29(25,26)27/h1-17H2,(H,25,26,27)
InChIKeyCUKCPVSOHIATNP-UHFFFAOYSA-N
XLogP3.94
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutane-1-sulfonic acid
CID 90296712
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
(2,5-dioxopyrrolidin-1-yl) 7-methoxyheptanoate
CID 90394451
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097

Frequently Asked Questions

What is the IUPAC name of 16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid?
The IUPAC name of 16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid (CID 71468135) is 16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid.
What is the SMILES notation for 16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid?
The canonical SMILES for 16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid is O=C(CCCCCCCCCCCCCCCS(=O)(=O)O)ON1C(=O)CCC1=O.
What is the InChIKey of 16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid?
The InChIKey is CUKCPVSOHIATNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO7S/c22-18-15-16-19(23)21(18)28-20(24)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-29(25,26)27/h1-17H2,(H,25,26,27).
What are the key properties of 16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid?
16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid has a molecular weight of 433.57 g/mol, XLogP of 3.94, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid is sourced from PubChem (CID 71468135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).