(1,3-dioxoisoindol-2-yl) 3,4-dimethoxybenzenesulfonate

C16H13NO7S — CID 2133598

IUPAC(1,3-dioxoisoindol-2-yl) 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C16H13NO7S/c1-22-13-8-7-10(9-14(13)23-2)25(20,21)24-17-15(18)11-5-3-4-6-12(11)16(17)19/h3-9H,1-2H3
InChIKeyVEGKTKXBHZPJRU-UHFFFAOYSA-N
MW363.35 g/mol
LogP1.62
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl) 3,4-dimethoxybenzenesulfonate

(1,3-dioxoisoindol-2-yl) 3,4-dimethoxybenzenesulfonate (PubChem CID 2133598) has the molecular formula C16H13NO7S and a molecular weight of 363.35 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 3,4-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 3,4-dimethoxybenzenesulfonate
PubChem CID2133598
Molecular FormulaC16H13NO7S
Molecular Weight363.35 g/mol
Exact Mass363.04
IUPAC Name(1,3-dioxoisoindol-2-yl) 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C16H13NO7S/c1-22-13-8-7-10(9-14(13)23-2)25(20,21)24-17-15(18)11-5-3-4-6-12(11)16(17)19/h3-9H,1-2H3
InChIKeyVEGKTKXBHZPJRU-UHFFFAOYSA-N
XLogP1.62
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 3,4-dimethoxybenzenesulfonate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 3,4-dimethoxybenzenesulfonate (CID 2133598) is (1,3-dioxoisoindol-2-yl) 3,4-dimethoxybenzenesulfonate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 3,4-dimethoxybenzenesulfonate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 3,4-dimethoxybenzenesulfonate is COc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 3,4-dimethoxybenzenesulfonate?
The InChIKey is VEGKTKXBHZPJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7S/c1-22-13-8-7-10(9-14(13)23-2)25(20,21)24-17-15(18)11-5-3-4-6-12(11)16(17)19/h3-9H,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 3,4-dimethoxybenzenesulfonate?
(1,3-dioxoisoindol-2-yl) 3,4-dimethoxybenzenesulfonate has a molecular weight of 363.35 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 3,4-dimethoxybenzenesulfonate is sourced from PubChem (CID 2133598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).