[4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate

C36H39F9O9S3Si3 — CID 44629864

IUPAC[4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc(-c2cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c3)cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c3)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C36H39F9O9S3Si3/c1-58(2,3)31-19-22(10-13-28(31)52-55(46,47)34(37,38)39)25-16-26(23-11-14-29(32(20-23)59(4,5)6)53-56(48,49)35(40,41)42)18-27(17-25)24-12-15-30(33(21-24)60(7,8)9)54-57(50,51)36(43,44)45/h10-21H,1-9H3
InChIKeyZLEUXQBUQGSSOW-UHFFFAOYSA-N
MW967.14 g/mol
LogP9.01
Rot. Bonds12

About [4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate

[4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate (PubChem CID 44629864) has the molecular formula C36H39F9O9S3Si3 and a molecular weight of 967.14 g/mol. Its IUPAC name is [4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate
PubChem CID44629864
Molecular FormulaC36H39F9O9S3Si3
Molecular Weight967.14 g/mol
Exact Mass966.09
IUPAC Name[4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc(-c2cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c3)cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c3)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C36H39F9O9S3Si3/c1-58(2,3)31-19-22(10-13-28(31)52-55(46,47)34(37,38)39)25-16-26(23-11-14-29(32(20-23)59(4,5)6)53-56(48,49)35(40,41)42)18-27(17-25)24-12-15-30(33(21-24)60(7,8)9)54-57(50,51)36(43,44)45/h10-21H,1-9H3
InChIKeyZLEUXQBUQGSSOW-UHFFFAOYSA-N
XLogP9.01
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.14
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate (CID 44629864) is [4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate is C[Si](C)(C)c1cc(-c2cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c3)cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c3)c2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate?
The InChIKey is ZLEUXQBUQGSSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F9O9S3Si3/c1-58(2,3)31-19-22(10-13-28(31)52-55(46,47)34(37,38)39)25-16-26(23-11-14-29(32(20-23)59(4,5)6)53-56(48,49)35(40,41)42)18-27(17-25)24-12-15-30(33(21-24)60(7,8)9)54-57(50,51)36(43,44)45/h10-21H,1-9H3.
What are the key properties of [4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate?
[4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate has a molecular weight of 967.14 g/mol, XLogP of 9.01, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]phenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 44629864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).