1-(2,5-dioxopyrrolidin-1-yl)oxy-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid

C17H22N2O9S — CID 88855970

IUPAC1-(2,5-dioxopyrrolidin-1-yl)oxy-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid
SMILESCC(C)(CC(C)(C)N1C(=O)C=CC1=O)C(C(=O)ON1C(=O)CCC1=O)S(=O)(=O)O
InChIInChI=1S/C17H22N2O9S/c1-16(2,9-17(3,4)18-10(20)5-6-11(18)21)14(29(25,26)27)15(24)28-19-12(22)7-8-13(19)23/h5-6,14H,7-9H2,1-4H3,(H,25,26,27)
InChIKeyBWWXTXSAWVOHLI-UHFFFAOYSA-N
MW430.44 g/mol
LogP-0.03
Rot. Bonds7

About 1-(2,5-dioxopyrrolidin-1-yl)oxy-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid

1-(2,5-dioxopyrrolidin-1-yl)oxy-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid (PubChem CID 88855970) has the molecular formula C17H22N2O9S and a molecular weight of 430.44 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxy-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2,5-dioxopyrrolidin-1-yl)oxy-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid
PubChem CID88855970
Molecular FormulaC17H22N2O9S
Molecular Weight430.44 g/mol
Exact Mass430.10
IUPAC Name1-(2,5-dioxopyrrolidin-1-yl)oxy-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid
SMILESCC(C)(CC(C)(C)N1C(=O)C=CC1=O)C(C(=O)ON1C(=O)CCC1=O)S(=O)(=O)O
InChIInChI=1S/C17H22N2O9S/c1-16(2,9-17(3,4)18-10(20)5-6-11(18)21)14(29(25,26)27)15(24)28-19-12(22)7-8-13(19)23/h5-6,14H,7-9H2,1-4H3,(H,25,26,27)
InChIKeyBWWXTXSAWVOHLI-UHFFFAOYSA-N
XLogP-0.03
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxy-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid?
The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxy-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid (CID 88855970) is 1-(2,5-dioxopyrrolidin-1-yl)oxy-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid.
What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxy-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid?
The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxy-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid is CC(C)(CC(C)(C)N1C(=O)C=CC1=O)C(C(=O)ON1C(=O)CCC1=O)S(=O)(=O)O.
What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)oxy-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid?
The InChIKey is BWWXTXSAWVOHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O9S/c1-16(2,9-17(3,4)18-10(20)5-6-11(18)21)14(29(25,26)27)15(24)28-19-12(22)7-8-13(19)23/h5-6,14H,7-9H2,1-4H3,(H,25,26,27).
What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxy-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid?
1-(2,5-dioxopyrrolidin-1-yl)oxy-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid has a molecular weight of 430.44 g/mol, XLogP of -0.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrolidin-1-yl)oxy-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid is sourced from PubChem (CID 88855970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).