[3-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate

C21H27F3O3SSi — CID 100988701

IUPAC[3-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)C[Si](C)(C)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H27F3O3SSi/c1-16-9-11-18(12-10-16)28(25,26)27-14-20(2,3)15-29(4,5)19-8-6-7-17(13-19)21(22,23)24/h6-13H,14-15H2,1-5H3
InChIKeyDHGDBKJPSUHUDJ-UHFFFAOYSA-N
MW444.59 g/mol
LogP5.36
Rot. Bonds7

About [3-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate

[3-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate (PubChem CID 100988701) has the molecular formula C21H27F3O3SSi and a molecular weight of 444.59 g/mol. Its IUPAC name is [3-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate
PubChem CID100988701
Molecular FormulaC21H27F3O3SSi
Molecular Weight444.59 g/mol
Exact Mass444.14
IUPAC Name[3-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)C[Si](C)(C)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H27F3O3SSi/c1-16-9-11-18(12-10-16)28(25,26)27-14-20(2,3)15-29(4,5)19-8-6-7-17(13-19)21(22,23)24/h6-13H,14-15H2,1-5H3
InChIKeyDHGDBKJPSUHUDJ-UHFFFAOYSA-N
XLogP5.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate (CID 100988701) is [3-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(C)C[Si](C)(C)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [3-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate?
The InChIKey is DHGDBKJPSUHUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O3SSi/c1-16-9-11-18(12-10-16)28(25,26)27-14-20(2,3)15-29(4,5)19-8-6-7-17(13-19)21(22,23)24/h6-13H,14-15H2,1-5H3.
What are the key properties of [3-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate?
[3-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate has a molecular weight of 444.59 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 100988701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).