1-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid

C12H21NO6S — CID 175962372

IUPAC1-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCCCCCCCCC1(S(=O)(=O)O)CC(=O)N(O)C1=O
InChIInChI=1S/C12H21NO6S/c1-2-3-4-5-6-7-8-12(20(17,18)19)9-10(14)13(16)11(12)15/h16H,2-9H2,1H3,(H,17,18,19)
InChIKeyHIDREVCDHWWLEQ-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.51
Rot. Bonds8

About 1-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid

1-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 175962372) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID175962372
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name1-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCCCCCCCCC1(S(=O)(=O)O)CC(=O)N(O)C1=O
InChIInChI=1S/C12H21NO6S/c1-2-3-4-5-6-7-8-12(20(17,18)19)9-10(14)13(16)11(12)15/h16H,2-9H2,1H3,(H,17,18,19)
InChIKeyHIDREVCDHWWLEQ-UHFFFAOYSA-N
XLogP1.51
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid (CID 175962372) is 1-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid is CCCCCCCCC1(S(=O)(=O)O)CC(=O)N(O)C1=O.
What is the InChIKey of 1-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is HIDREVCDHWWLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-2-3-4-5-6-7-8-12(20(17,18)19)9-10(14)13(16)11(12)15/h16H,2-9H2,1H3,(H,17,18,19).
What are the key properties of 1-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid?
1-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 307.37 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 175962372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).