2,5-dioxopyrrolidine-3-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid

C16H20N2O9S — CID 18372204

IUPAC2,5-dioxopyrrolidine-3-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C1CC(S(=O)(=O)O)C(=O)N1
InChIInChI=1S/C12H15NO4.C4H5NO5S/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;6-3-1-2(4(7)5-3)11(8,9)10/h5-6,8-9H,1-4,7H2,(H,16,17);2H,1H2,(H,5,6,7)(H,8,9,10)
InChIKeyXPKLHEGUFJWBLM-UHFFFAOYSA-N
MW416.41 g/mol
LogP-0.91
Rot. Bonds4

About 2,5-dioxopyrrolidine-3-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid

2,5-dioxopyrrolidine-3-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 18372204) has the molecular formula C16H20N2O9S and a molecular weight of 416.41 g/mol. Its IUPAC name is 2,5-dioxopyrrolidine-3-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,5-dioxopyrrolidine-3-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID18372204
Molecular FormulaC16H20N2O9S
Molecular Weight416.41 g/mol
Exact Mass416.09
IUPAC Name2,5-dioxopyrrolidine-3-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C1CC(S(=O)(=O)O)C(=O)N1
InChIInChI=1S/C12H15NO4.C4H5NO5S/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;6-3-1-2(4(7)5-3)11(8,9)10/h5-6,8-9H,1-4,7H2,(H,16,17);2H,1H2,(H,5,6,7)(H,8,9,10)
InChIKeyXPKLHEGUFJWBLM-UHFFFAOYSA-N
XLogP-0.91
TPSA175.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2,5-dioxopyrrolidine-3-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2,5-dioxopyrrolidine-3-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (CID 18372204) is 2,5-dioxopyrrolidine-3-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,5-dioxopyrrolidine-3-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,5-dioxopyrrolidine-3-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C1CC(S(=O)(=O)O)C(=O)N1.
What is the InChIKey of 2,5-dioxopyrrolidine-3-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XPKLHEGUFJWBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C4H5NO5S/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;6-3-1-2(4(7)5-3)11(8,9)10/h5-6,8-9H,1-4,7H2,(H,16,17);2H,1H2,(H,5,6,7)(H,8,9,10).
What are the key properties of 2,5-dioxopyrrolidine-3-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
2,5-dioxopyrrolidine-3-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 416.41 g/mol, XLogP of -0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxopyrrolidine-3-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18372204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).