(1,3-dioxoisoindol-2-yl) 4-(benzenesulfonyloxy)benzenesulfonate

C20H13NO8S2 — CID 139968027

IUPAC(1,3-dioxoisoindol-2-yl) 4-(benzenesulfonyloxy)benzenesulfonate
SMILESO=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H13NO8S2/c22-19-17-8-4-5-9-18(17)20(23)21(19)29-31(26,27)16-12-10-14(11-13-16)28-30(24,25)15-6-2-1-3-7-15/h1-13H
InChIKeySUAWDYSJGYIWIQ-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.37
Rot. Bonds6

About (1,3-dioxoisoindol-2-yl) 4-(benzenesulfonyloxy)benzenesulfonate

(1,3-dioxoisoindol-2-yl) 4-(benzenesulfonyloxy)benzenesulfonate (PubChem CID 139968027) has the molecular formula C20H13NO8S2 and a molecular weight of 459.46 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-(benzenesulfonyloxy)benzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-(benzenesulfonyloxy)benzenesulfonate
PubChem CID139968027
Molecular FormulaC20H13NO8S2
Molecular Weight459.46 g/mol
Exact Mass459.01
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-(benzenesulfonyloxy)benzenesulfonate
SMILESO=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H13NO8S2/c22-19-17-8-4-5-9-18(17)20(23)21(19)29-31(26,27)16-12-10-14(11-13-16)28-30(24,25)15-6-2-1-3-7-15/h1-13H
InChIKeySUAWDYSJGYIWIQ-UHFFFAOYSA-N
XLogP2.37
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.37
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 (1,3-dioxoisoindol-2-yl) 4-(benzenesulfonyloxy)benzenesulfonate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-(benzenesulfonyloxy)benzenesulfonate (CID 139968027) is (1,3-dioxoisoindol-2-yl) 4-(benzenesulfonyloxy)benzenesulfonate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-(benzenesulfonyloxy)benzenesulfonate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-(benzenesulfonyloxy)benzenesulfonate is O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-(benzenesulfonyloxy)benzenesulfonate?
The InChIKey is SUAWDYSJGYIWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO8S2/c22-19-17-8-4-5-9-18(17)20(23)21(19)29-31(26,27)16-12-10-14(11-13-16)28-30(24,25)15-6-2-1-3-7-15/h1-13H.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4-(benzenesulfonyloxy)benzenesulfonate?
(1,3-dioxoisoindol-2-yl) 4-(benzenesulfonyloxy)benzenesulfonate has a molecular weight of 459.46 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 4-(benzenesulfonyloxy)benzenesulfonate is sourced from PubChem (CID 139968027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).