[4-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate

C21H18F3NO7S — CID 170532230

IUPAC[4-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)ON2C(=O)c3ccc(C(F)(F)F)cc3C2=O)cc1
InChIInChI=1S/C21H18F3NO7S/c1-4-20(2,3)19(28)31-13-6-8-14(9-7-13)33(29,30)32-25-17(26)15-10-5-12(21(22,23)24)11-16(15)18(25)27/h5-11H,4H2,1-3H3
InChIKeyWHWZRNNTEOQIQM-UHFFFAOYSA-N
MW485.44 g/mol
LogP3.96
Rot. Bonds6

About [4-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate

[4-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate (PubChem CID 170532230) has the molecular formula C21H18F3NO7S and a molecular weight of 485.44 g/mol. Its IUPAC name is [4-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate
PubChem CID170532230
Molecular FormulaC21H18F3NO7S
Molecular Weight485.44 g/mol
Exact Mass485.08
IUPAC Name[4-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)ON2C(=O)c3ccc(C(F)(F)F)cc3C2=O)cc1
InChIInChI=1S/C21H18F3NO7S/c1-4-20(2,3)19(28)31-13-6-8-14(9-7-13)33(29,30)32-25-17(26)15-10-5-12(21(22,23)24)11-16(15)18(25)27/h5-11H,4H2,1-3H3
InChIKeyWHWZRNNTEOQIQM-UHFFFAOYSA-N
XLogP3.96
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate (CID 170532230) is [4-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)ON2C(=O)c3ccc(C(F)(F)F)cc3C2=O)cc1.
What is the InChIKey of [4-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate?
The InChIKey is WHWZRNNTEOQIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO7S/c1-4-20(2,3)19(28)31-13-6-8-14(9-7-13)33(29,30)32-25-17(26)15-10-5-12(21(22,23)24)11-16(15)18(25)27/h5-11H,4H2,1-3H3.
What are the key properties of [4-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate?
[4-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate has a molecular weight of 485.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 170532230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).