1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid

C14H16N2O18S3 — CID 142757535

About 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid

1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid (PubChem CID 142757535) has the molecular formula C14H16N2O18S3 and a molecular weight of 596.48 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid.

Molecular Properties

• Compound Name: 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid
• PubChem CID: 142757535
• Molecular Formula: C14H16N2O18S3
• Molecular Weight: 596.48 g/mol
• Exact Mass: 595.96
• IUPAC Name: 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid
• SMILES: O=C(OC(CS(=O)(=O)CC(OC(=O)ON1C(=O)CCC1=O)S(=O)(=O)O)S(=O)(=O)O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C14H16N2O18S3/c17-7-1-2-8(18)15(7)33-13(21)31-11(36(25,26)27)5-35(23,24)6-12(37(28,29)30)32-14(22)34-16-9(19)3-4-10(16)20/h11-12H,1-6H2,(H,25,26,27)(H,28,29,30)
• InChIKey: KDRYFFZLAWEWNY-UHFFFAOYSA-N
• XLogP: -2.74
• TPSA: 288.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.48
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid?

The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid (CID 142757535) is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid.

What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid?

The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid is O=C(OC(CS(=O)(=O)CC(OC(=O)ON1C(=O)CCC1=O)S(=O)(=O)O)S(=O)(=O)O)ON1C(=O)CCC1=O.

What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid?

The InChIKey is KDRYFFZLAWEWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O18S3/c17-7-1-2-8(18)15(7)33-13(21)31-11(36(25,26)27)5-35(23,24)6-12(37(28,29)30)32-14(22)34-16-9(19)3-4-10(16)20/h11-12H,1-6H2,(H,25,26,27)(H,28,29,30).

What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid?

1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid has a molecular weight of 596.48 g/mol, XLogP of -2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid is sourced from PubChem (CID 142757535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).