[3-[tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate

C23H23F3O4SSi — CID 135010975

IUPAC[3-[tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](Oc1cccc(OS(=O)(=O)C(F)(F)F)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23F3O4SSi/c1-22(2,3)32(20-13-6-4-7-14-20,21-15-8-5-9-16-21)30-19-12-10-11-18(17-19)29-31(27,28)23(24,25)26/h4-17H,1-3H3
InChIKeyMWLMLEYACLOZSU-UHFFFAOYSA-N
MW480.58 g/mol
LogP4.85
Rot. Bonds6

About [3-[tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate

[3-[tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate (PubChem CID 135010975) has the molecular formula C23H23F3O4SSi and a molecular weight of 480.58 g/mol. Its IUPAC name is [3-[tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate
PubChem CID135010975
Molecular FormulaC23H23F3O4SSi
Molecular Weight480.58 g/mol
Exact Mass480.10
IUPAC Name[3-[tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](Oc1cccc(OS(=O)(=O)C(F)(F)F)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23F3O4SSi/c1-22(2,3)32(20-13-6-4-7-14-20,21-15-8-5-9-16-21)30-19-12-10-11-18(17-19)29-31(27,28)23(24,25)26/h4-17H,1-3H3
InChIKeyMWLMLEYACLOZSU-UHFFFAOYSA-N
XLogP4.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.85
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'}

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Related Compounds

2-(tert-Butyldimethylsilyl)-1,3-phenylene Bis(trifluoromethanesulfonate)
CID 122227854
[3-(Trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate
CID 90467841
[2-[Diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate
CID 102031445
[2-[Tert-butyl(diphenyl)silyl]-3-methoxyphenyl] trifluoromethanesulfonate
CID 102347015
[2-[Dibutyl(phenyl)silyl]phenyl] trifluoromethanesulfonate
CID 102392241
[3-[Tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate
CID 134884842
[2-[Phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
CID 134941559
[4-[Tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate
CID 135011089
[5-[Tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 135011141
[3-Tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate
CID 135011229
[5-Methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
CID 135075029
[2-[Di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate
CID 135075912

Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate (CID 135010975) is [3-[tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate is CC(C)(C)[Si](Oc1cccc(OS(=O)(=O)C(F)(F)F)c1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate?
The InChIKey is MWLMLEYACLOZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O4SSi/c1-22(2,3)32(20-13-6-4-7-14-20,21-15-8-5-9-16-21)30-19-12-10-11-18(17-19)29-31(27,28)23(24,25)26/h4-17H,1-3H3.
What are the key properties of [3-[tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate?
[3-[tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate has a molecular weight of 480.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135010975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).