1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C14H16N2O9S — CID 4229288

IUPAC1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C14H16N2O9S/c17-10-5-6-11(18)15(10)7-3-1-2-4-13(20)25-16-12(19)8-9(14(16)21)26(22,23)24/h5-6,9H,1-4,7-8H2,(H,22,23,24)
InChIKeyNWHAVGHJSKQCHH-UHFFFAOYSA-N
MW388.35 g/mol
LogP-1.05
Rot. Bonds8

About 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 4229288) has the molecular formula C14H16N2O9S and a molecular weight of 388.35 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID4229288
Molecular FormulaC14H16N2O9S
Molecular Weight388.35 g/mol
Exact Mass388.06
IUPAC Name1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C14H16N2O9S/c17-10-5-6-11(18)15(10)7-3-1-2-4-13(20)25-16-12(19)8-9(14(16)21)26(22,23)24/h5-6,9H,1-4,7-8H2,(H,22,23,24)
InChIKeyNWHAVGHJSKQCHH-UHFFFAOYSA-N
XLogP-1.05
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 4229288) is 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is NWHAVGHJSKQCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O9S/c17-10-5-6-11(18)15(10)7-3-1-2-4-13(20)25-16-12(19)8-9(14(16)21)26(22,23)24/h5-6,9H,1-4,7-8H2,(H,22,23,24).
What are the key properties of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 388.35 g/mol, XLogP of -1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 4229288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).