(2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate

C16H13NO8S2 — CID 139968026

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate
SMILESO=C1CCC(=O)N1OS(=O)(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H13NO8S2/c18-15-10-11-16(19)17(15)25-27(22,23)14-8-6-12(7-9-14)24-26(20,21)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyZGWOTPGUZCRPJI-UHFFFAOYSA-N
MW411.41 g/mol
LogP1.22
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate

(2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate (PubChem CID 139968026) has the molecular formula C16H13NO8S2 and a molecular weight of 411.41 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate
PubChem CID139968026
Molecular FormulaC16H13NO8S2
Molecular Weight411.41 g/mol
Exact Mass411.01
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate
SMILESO=C1CCC(=O)N1OS(=O)(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H13NO8S2/c18-15-10-11-16(19)17(15)25-27(22,23)14-8-6-12(7-9-14)24-26(20,21)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyZGWOTPGUZCRPJI-UHFFFAOYSA-N
XLogP1.22
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate (CID 139968026) is (2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate is O=C1CCC(=O)N1OS(=O)(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate?
The InChIKey is ZGWOTPGUZCRPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO8S2/c18-15-10-11-16(19)17(15)25-27(22,23)14-8-6-12(7-9-14)24-26(20,21)13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate?
(2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate has a molecular weight of 411.41 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate is sourced from PubChem (CID 139968026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).