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

C14H8N2O7S — CID 2173347

IUPAC(1,3-dioxoisoindol-2-yl) 4-nitrobenzenesulfonate
SMILESO=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H8N2O7S/c17-13-11-3-1-2-4-12(11)14(18)15(13)23-24(21,22)10-7-5-9(6-8-10)16(19)20/h1-8H
InChIKeyVLLIQEOIMZFHNL-UHFFFAOYSA-N
MW348.29 g/mol
LogP1.51
Rot. Bonds4

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

(1,3-dioxoisoindol-2-yl) 4-nitrobenzenesulfonate (PubChem CID 2173347) has the molecular formula C14H8N2O7S and a molecular weight of 348.29 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-nitrobenzenesulfonate
PubChem CID2173347
Molecular FormulaC14H8N2O7S
Molecular Weight348.29 g/mol
Exact Mass348.01
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-nitrobenzenesulfonate
SMILESO=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H8N2O7S/c17-13-11-3-1-2-4-12(11)14(18)15(13)23-24(21,22)10-7-5-9(6-8-10)16(19)20/h1-8H
InChIKeyVLLIQEOIMZFHNL-UHFFFAOYSA-N
XLogP1.51
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-Dioxo-1,3-dihydro-isoindol-2-YL)-benzenesulfonamide
CID 3586494
2-[(2-Nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952488
2-(4-Nitrobenzyl)isoindole-1,3-dione
CID 270867
Benzenesulfonic acid 1,3-dioxo-1,3-dihydro-isoindol-2-yl ester
CID 278068
[5-(Dimethylamino)-1,3-dioxo-isoindolin-2-yl] benzenesulfonate
CID 343515
[5-(Dimethylamino)-1,3-dioxo-isoindolin-2-yl] 4-nitrobenzenesulfonate
CID 364535
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide
CID 680996
N-tert-Butyl-4-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-benzenesulfonamide
CID 1101285
2-[(4-Nitrophenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2089779
4-(5-Nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 3133127
2-[(3-Nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 3657160
4-[(5-Nitro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 71602537

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 4-nitrobenzenesulfonate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-nitrobenzenesulfonate (CID 2173347) is (1,3-dioxoisoindol-2-yl) 4-nitrobenzenesulfonate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-nitrobenzenesulfonate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-nitrobenzenesulfonate is O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-nitrobenzenesulfonate?
The InChIKey is VLLIQEOIMZFHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O7S/c17-13-11-3-1-2-4-12(11)14(18)15(13)23-24(21,22)10-7-5-9(6-8-10)16(19)20/h1-8H.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4-nitrobenzenesulfonate?
(1,3-dioxoisoindol-2-yl) 4-nitrobenzenesulfonate has a molecular weight of 348.29 g/mol, XLogP of 1.51, 4 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) 4-nitrobenzenesulfonate is sourced from PubChem (CID 2173347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).