(1,3-dioxoisoindol-2-yl) furan-2-sulfonate

C12H7NO6S — CID 149323023

IUPAC(1,3-dioxoisoindol-2-yl) furan-2-sulfonate
SMILESO=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccco1
InChIInChI=1S/C12H7NO6S/c14-11-8-4-1-2-5-9(8)12(15)13(11)19-20(16,17)10-6-3-7-18-10/h1-7H
InChIKeyYAVKCDKJNXYUBM-UHFFFAOYSA-N
MW293.26 g/mol
LogP1.20
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl) furan-2-sulfonate

(1,3-dioxoisoindol-2-yl) furan-2-sulfonate (PubChem CID 149323023) has the molecular formula C12H7NO6S and a molecular weight of 293.26 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) furan-2-sulfonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) furan-2-sulfonate
PubChem CID149323023
Molecular FormulaC12H7NO6S
Molecular Weight293.26 g/mol
Exact Mass293.00
IUPAC Name(1,3-dioxoisoindol-2-yl) furan-2-sulfonate
SMILESO=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccco1
InChIInChI=1S/C12H7NO6S/c14-11-8-4-1-2-5-9(8)12(15)13(11)19-20(16,17)10-6-3-7-18-10/h1-7H
InChIKeyYAVKCDKJNXYUBM-UHFFFAOYSA-N
XLogP1.20
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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) furan-2-sulfonate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) furan-2-sulfonate (CID 149323023) is (1,3-dioxoisoindol-2-yl) furan-2-sulfonate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) furan-2-sulfonate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) furan-2-sulfonate is O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccco1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) furan-2-sulfonate?
The InChIKey is YAVKCDKJNXYUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO6S/c14-11-8-4-1-2-5-9(8)12(15)13(11)19-20(16,17)10-6-3-7-18-10/h1-7H.
What are the key properties of (1,3-dioxoisoindol-2-yl) furan-2-sulfonate?
(1,3-dioxoisoindol-2-yl) furan-2-sulfonate has a molecular weight of 293.26 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) furan-2-sulfonate is sourced from PubChem (CID 149323023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).