[2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate

C19H22F4O3SSi — CID 102031444

IUPAC[2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)[Si](c1cccc(F)c1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C19H22F4O3SSi/c1-13(2)28(14(3)4,16-9-7-8-15(20)12-16)18-11-6-5-10-17(18)26-27(24,25)19(21,22)23/h5-14H,1-4H3
InChIKeyOIYPRIGIJQGRCS-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.44
Rot. Bonds6

About [2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate

[2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate (PubChem CID 102031444) has the molecular formula C19H22F4O3SSi and a molecular weight of 434.53 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
PubChem CID102031444
Molecular FormulaC19H22F4O3SSi
Molecular Weight434.53 g/mol
Exact Mass434.10
IUPAC Name[2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)[Si](c1cccc(F)c1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C19H22F4O3SSi/c1-13(2)28(14(3)4,16-9-7-8-15(20)12-16)18-11-6-5-10-17(18)26-27(24,25)19(21,22)23/h5-14H,1-4H3
InChIKeyOIYPRIGIJQGRCS-UHFFFAOYSA-N
XLogP4.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.44
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'}

Analyze [2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] 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-(Trimethylsilyl)phenyl trifluoromethanesulfonate
CID 3384007
m-Fluorophenyl trifluoromethanesulfonate
CID 550560
4-Fluorophenyl trifluoromethanesulfonate
CID 10977674
2,5-Bis(trimethylsilyl)-1,4-phenylene Bis(trifluoromethanesulfonate)
CID 11249382
4,5-Difluoro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 10860596
1-(Trifluoromethylsulfonyloxy)-2-(trimethylsilyl)-4-fluorobenzene
CID 11197861
2-Fluorophenyl trifluoromethanesulphonate
CID 14043092
Trifluoromethanesulfonic acid 2-(trimethylsilyloxy)phenyl ester
CID 89544622
3-Fluoro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 101903942
Silyl phenyl triflate
CID 162534336
1-Cyclohexyldimethylsilyloxy-3,5-difluorobenzene
CID 530904
1,3-Difluoro-5-pentafluorophenyldimethylsilyloxybenzene
CID 530910

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate (CID 102031444) is [2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate is CC(C)[Si](c1cccc(F)c1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of [2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The InChIKey is OIYPRIGIJQGRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4O3SSi/c1-13(2)28(14(3)4,16-9-7-8-15(20)12-16)18-11-6-5-10-17(18)26-27(24,25)19(21,22)23/h5-14H,1-4H3.
What are the key properties of [2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
[2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate has a molecular weight of 434.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 102031444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).