1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid

C19H19NO8S — CID 165403639

IUPAC1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)c1ccc(OC2C#CCCCCC2)cc1
InChIInChI=1S/C19H19NO8S/c21-17-12-16(29(24,25)26)18(22)20(17)28-19(23)13-8-10-15(11-9-13)27-14-6-4-2-1-3-5-7-14/h8-11,14,16H,1-4,6,12H2,(H,24,25,26)
InChIKeyLLKFHBHXSSIQLF-UHFFFAOYSA-N
MW421.43 g/mol
LogP1.49
Rot. Bonds5

About 1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid

1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 165403639) has the molecular formula C19H19NO8S and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID165403639
Molecular FormulaC19H19NO8S
Molecular Weight421.43 g/mol
Exact Mass421.08
IUPAC Name1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)c1ccc(OC2C#CCCCCC2)cc1
InChIInChI=1S/C19H19NO8S/c21-17-12-16(29(24,25)26)18(22)20(17)28-19(23)13-8-10-15(11-9-13)27-14-6-4-2-1-3-5-7-14/h8-11,14,16H,1-4,6,12H2,(H,24,25,26)
InChIKeyLLKFHBHXSSIQLF-UHFFFAOYSA-N
XLogP1.49
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid (CID 165403639) is 1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)c1ccc(OC2C#CCCCCC2)cc1.
What is the InChIKey of 1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is LLKFHBHXSSIQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO8S/c21-17-12-16(29(24,25)26)18(22)20(17)28-19(23)13-8-10-15(11-9-13)27-14-6-4-2-1-3-5-7-14/h8-11,14,16H,1-4,6,12H2,(H,24,25,26).
What are the key properties of 1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 421.43 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclooct-2-yn-1-yloxybenzoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 165403639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).