3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid

C7H9NO7S3 — CID 57450732

IUPAC3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid
SMILESO=C(CC(S)(S)S(=O)(=O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C7H9NO7S3/c9-4-1-2-5(10)8(4)15-6(11)3-7(16,17)18(12,13)14/h16-17H,1-3H2,(H,12,13,14)
InChIKeyOMQDPHDXIQSSEG-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.62
Rot. Bonds4

About 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid

3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid (PubChem CID 57450732) has the molecular formula C7H9NO7S3 and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid
PubChem CID57450732
Molecular FormulaC7H9NO7S3
Molecular Weight315.35 g/mol
Exact Mass314.95
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid
SMILESO=C(CC(S)(S)S(=O)(=O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C7H9NO7S3/c9-4-1-2-5(10)8(4)15-6(11)3-7(16,17)18(12,13)14/h16-17H,1-3H2,(H,12,13,14)
InChIKeyOMQDPHDXIQSSEG-UHFFFAOYSA-N
XLogP-0.62
TPSA118.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid (CID 57450732) is 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid is O=C(CC(S)(S)S(=O)(=O)O)ON1C(=O)CCC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid?
The InChIKey is OMQDPHDXIQSSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO7S3/c9-4-1-2-5(10)8(4)15-6(11)3-7(16,17)18(12,13)14/h16-17H,1-3H2,(H,12,13,14).
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid?
3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid has a molecular weight of 315.35 g/mol, XLogP of -0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid is sourced from PubChem (CID 57450732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).