(1,3-dioxoisoindol-2-yl) 4-(trifluoromethoxy)benzenesulfonate

C15H8F3NO6S — CID 90944318

IUPAC(1,3-dioxoisoindol-2-yl) 4-(trifluoromethoxy)benzenesulfonate
SMILESO=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H8F3NO6S/c16-15(17,18)24-9-5-7-10(8-6-9)26(22,23)25-19-13(20)11-3-1-2-4-12(11)14(19)21/h1-8H
InChIKeyPULHYXNLWHHADM-UHFFFAOYSA-N
MW387.29 g/mol
LogP2.50
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl) 4-(trifluoromethoxy)benzenesulfonate

(1,3-dioxoisoindol-2-yl) 4-(trifluoromethoxy)benzenesulfonate (PubChem CID 90944318) has the molecular formula C15H8F3NO6S and a molecular weight of 387.29 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-(trifluoromethoxy)benzenesulfonate
PubChem CID90944318
Molecular FormulaC15H8F3NO6S
Molecular Weight387.29 g/mol
Exact Mass387.00
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-(trifluoromethoxy)benzenesulfonate
SMILESO=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H8F3NO6S/c16-15(17,18)24-9-5-7-10(8-6-9)26(22,23)25-19-13(20)11-3-1-2-4-12(11)14(19)21/h1-8H
InChIKeyPULHYXNLWHHADM-UHFFFAOYSA-N
XLogP2.50
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1,3-dioxoisoindol-2-yl) 4-(trifluoromethoxy)benzenesulfonate 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-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-(trifluoromethoxy)benzenesulfonate (CID 90944318) is (1,3-dioxoisoindol-2-yl) 4-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-(trifluoromethoxy)benzenesulfonate is O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-(trifluoromethoxy)benzenesulfonate?
The InChIKey is PULHYXNLWHHADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO6S/c16-15(17,18)24-9-5-7-10(8-6-9)26(22,23)25-19-13(20)11-3-1-2-4-12(11)14(19)21/h1-8H.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4-(trifluoromethoxy)benzenesulfonate?
(1,3-dioxoisoindol-2-yl) 4-(trifluoromethoxy)benzenesulfonate has a molecular weight of 387.29 g/mol, XLogP of 2.50, 4 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) 4-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 90944318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).