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

C14H9NO5S — CID 87266989

IUPAC(1,3-dioxoisoindol-4-yl) benzenesulfonate
SMILESO=C1NC(=O)c2c(OS(=O)(=O)c3ccccc3)cccc21
InChIInChI=1S/C14H9NO5S/c16-13-10-7-4-8-11(12(10)14(17)15-13)20-21(18,19)9-5-2-1-3-6-9/h1-8H,(H,15,16,17)
InChIKeyXILUZFQRFOFPPJ-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.34
Rot. Bonds3

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

(1,3-dioxoisoindol-4-yl) benzenesulfonate (PubChem CID 87266989) has the molecular formula C14H9NO5S and a molecular weight of 303.30 g/mol. Its IUPAC name is (1,3-dioxoisoindol-4-yl) benzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-4-yl) benzenesulfonate
PubChem CID87266989
Molecular FormulaC14H9NO5S
Molecular Weight303.30 g/mol
Exact Mass303.02
IUPAC Name(1,3-dioxoisoindol-4-yl) benzenesulfonate
SMILESO=C1NC(=O)c2c(OS(=O)(=O)c3ccccc3)cccc21
InChIInChI=1S/C14H9NO5S/c16-13-10-7-4-8-11(12(10)14(17)15-13)20-21(18,19)9-5-2-1-3-6-9/h1-8H,(H,15,16,17)
InChIKeyXILUZFQRFOFPPJ-UHFFFAOYSA-N
XLogP1.34
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-4-yl) benzenesulfonate?
The IUPAC name of (1,3-dioxoisoindol-4-yl) benzenesulfonate (CID 87266989) is (1,3-dioxoisoindol-4-yl) benzenesulfonate.
What is the SMILES notation for (1,3-dioxoisoindol-4-yl) benzenesulfonate?
The canonical SMILES for (1,3-dioxoisoindol-4-yl) benzenesulfonate is O=C1NC(=O)c2c(OS(=O)(=O)c3ccccc3)cccc21.
What is the InChIKey of (1,3-dioxoisoindol-4-yl) benzenesulfonate?
The InChIKey is XILUZFQRFOFPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5S/c16-13-10-7-4-8-11(12(10)14(17)15-13)20-21(18,19)9-5-2-1-3-6-9/h1-8H,(H,15,16,17).
What are the key properties of (1,3-dioxoisoindol-4-yl) benzenesulfonate?
(1,3-dioxoisoindol-4-yl) benzenesulfonate has a molecular weight of 303.30 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-4-yl) benzenesulfonate is sourced from PubChem (CID 87266989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).