[2-(4-chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate

C20H24ClF3O3SSi — CID 166438365

IUPAC[2-(4-chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CC[Si](C)(C)C)(c2ccc(Cl)cc2)C(F)(F)F)cc1
InChIInChI=1S/C20H24ClF3O3SSi/c1-15-5-11-18(12-6-15)28(25,26)27-19(20(22,23)24,13-14-29(2,3)4)16-7-9-17(21)10-8-16/h5-12H,13-14H2,1-4H3
InChIKeyCWGWDLUSVVBROR-UHFFFAOYSA-N
MW465.01 g/mol
LogP6.54
Rot. Bonds7

About [2-(4-chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate

[2-(4-chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate (PubChem CID 166438365) has the molecular formula C20H24ClF3O3SSi and a molecular weight of 465.01 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate
PubChem CID166438365
Molecular FormulaC20H24ClF3O3SSi
Molecular Weight465.01 g/mol
Exact Mass464.09
IUPAC Name[2-(4-chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CC[Si](C)(C)C)(c2ccc(Cl)cc2)C(F)(F)F)cc1
InChIInChI=1S/C20H24ClF3O3SSi/c1-15-5-11-18(12-6-15)28(25,26)27-19(20(22,23)24,13-14-29(2,3)4)16-7-9-17(21)10-8-16/h5-12H,13-14H2,1-4H3
InChIKeyCWGWDLUSVVBROR-UHFFFAOYSA-N
XLogP6.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.01
LogP ≤ 56.54
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 [2-(4-chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(4-chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate (CID 166438365) is [2-(4-chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(4-chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(4-chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(CC[Si](C)(C)C)(c2ccc(Cl)cc2)C(F)(F)F)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is CWGWDLUSVVBROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3O3SSi/c1-15-5-11-18(12-6-15)28(25,26)27-19(20(22,23)24,13-14-29(2,3)4)16-7-9-17(21)10-8-16/h5-12H,13-14H2,1-4H3.
What are the key properties of [2-(4-chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate?
[2-(4-chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 465.01 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 166438365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).