[2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate

C21H27F3O3SSi — CID 135075912

IUPAC[2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate
SMILESCCC(C)[Si](c1ccccc1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)CC
InChIInChI=1S/C21H27F3O3SSi/c1-5-16(3)29(17(4)6-2,18-12-8-7-9-13-18)20-15-11-10-14-19(20)27-28(25,26)21(22,23)24/h7-17H,5-6H2,1-4H3
InChIKeyPBEKPKSTFZNSOO-UHFFFAOYSA-N
MW444.59 g/mol
LogP5.08
Rot. Bonds8

About [2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate

[2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate (PubChem CID 135075912) has the molecular formula C21H27F3O3SSi and a molecular weight of 444.59 g/mol. Its IUPAC name is [2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate
PubChem CID135075912
Molecular FormulaC21H27F3O3SSi
Molecular Weight444.59 g/mol
Exact Mass444.14
IUPAC Name[2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate
SMILESCCC(C)[Si](c1ccccc1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)CC
InChIInChI=1S/C21H27F3O3SSi/c1-5-16(3)29(17(4)6-2,18-12-8-7-9-13-18)20-15-11-10-14-19(20)27-28(25,26)21(22,23)24/h7-17H,5-6H2,1-4H3
InChIKeyPBEKPKSTFZNSOO-UHFFFAOYSA-N
XLogP5.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 55.08
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-[dimethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate
CID 135020579
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
cesium;hydride;(2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 174845505
[2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
CID 135075908
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
(2-methylsulfanylphenyl) trifluoromethanesulfonate
CID 71444001
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
[di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate
CID 142554281
(2-butylsulfanylphenyl) trifluoromethanesulfonate
CID 162535472
[2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 56953950
[dimethyl(phenyl)silyl] trifluoromethanesulfonate
CID 13495210
[2-(iodomethyl)phenyl] trifluoromethanesulfonate
CID 89393110

Frequently Asked Questions

What is the IUPAC name of [2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate (CID 135075912) is [2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate is CCC(C)[Si](c1ccccc1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)CC.
What is the InChIKey of [2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate?
The InChIKey is PBEKPKSTFZNSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O3SSi/c1-5-16(3)29(17(4)6-2,18-12-8-7-9-13-18)20-15-11-10-14-19(20)27-28(25,26)21(22,23)24/h7-17H,5-6H2,1-4H3.
What are the key properties of [2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate?
[2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate has a molecular weight of 444.59 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135075912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).