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

C16H13NO5S — CID 2196926

IUPAC(1,3-dioxoisoindol-2-yl) 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H13NO5S/c1-2-11-7-9-12(10-8-11)23(20,21)22-17-15(18)13-5-3-4-6-14(13)16(17)19/h3-10H,2H2,1H3
InChIKeyWMUDFPAGXJKHJO-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.17
Rot. Bonds4

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

(1,3-dioxoisoindol-2-yl) 4-ethylbenzenesulfonate (PubChem CID 2196926) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-ethylbenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-ethylbenzenesulfonate
PubChem CID2196926
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H13NO5S/c1-2-11-7-9-12(10-8-11)23(20,21)22-17-15(18)13-5-3-4-6-14(13)16(17)19/h3-10H,2H2,1H3
InChIKeyWMUDFPAGXJKHJO-UHFFFAOYSA-N
XLogP2.17
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1,3-dioxoisoindol-2-yl) 4-ethylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 4-ethylbenzenesulfonate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-ethylbenzenesulfonate (CID 2196926) is (1,3-dioxoisoindol-2-yl) 4-ethylbenzenesulfonate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-ethylbenzenesulfonate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-ethylbenzenesulfonate is CCc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-ethylbenzenesulfonate?
The InChIKey is WMUDFPAGXJKHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-2-11-7-9-12(10-8-11)23(20,21)22-17-15(18)13-5-3-4-6-14(13)16(17)19/h3-10H,2H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4-ethylbenzenesulfonate?
(1,3-dioxoisoindol-2-yl) 4-ethylbenzenesulfonate has a molecular weight of 331.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 4-ethylbenzenesulfonate is sourced from PubChem (CID 2196926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).