3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate

C22H28F3NO3SSi — CID 159606344

IUPAC3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESCC(C)(C)C1=NCc2ccccc21.C[Si](C)(C)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H15N.C10H13F3O3SSi/c1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13/h4-7H,8H2,1-3H3;4-7H,1-3H3
InChIKeyMMCYNMSPIKIQFQ-UHFFFAOYSA-N
MW471.62 g/mol
LogP5.50
Rot. Bonds3

About 3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate

3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate (PubChem CID 159606344) has the molecular formula C22H28F3NO3SSi and a molecular weight of 471.62 g/mol. Its IUPAC name is 3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate
PubChem CID159606344
Molecular FormulaC22H28F3NO3SSi
Molecular Weight471.62 g/mol
Exact Mass471.15
IUPAC Name3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESCC(C)(C)C1=NCc2ccccc21.C[Si](C)(C)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H15N.C10H13F3O3SSi/c1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13/h4-7H,8H2,1-3H3;4-7H,1-3H3
InChIKeyMMCYNMSPIKIQFQ-UHFFFAOYSA-N
XLogP5.50
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
cesium;hydride;(2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 174845505
[2-[dimethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate
CID 135020579
(2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 11268138
[2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 56953950
(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate
CID 54523576
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate
CID 122376066
phenyl-[4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl]iodanium
CID 177401315
[2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate
CID 135075912
[2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate
CID 22316950

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate?
The IUPAC name of 3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate (CID 159606344) is 3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for 3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate?
The canonical SMILES for 3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate is CC(C)(C)C1=NCc2ccccc21.C[Si](C)(C)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate?
The InChIKey is MMCYNMSPIKIQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C10H13F3O3SSi/c1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13/h4-7H,8H2,1-3H3;4-7H,1-3H3.
What are the key properties of 3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate?
3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate has a molecular weight of 471.62 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1H-isoindole;(2-trimethylsilylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 159606344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).