[2-[[4-(dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate

C21H28F3NO3SSi — CID 102031442

IUPAC[2-[[4-(dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)[Si](c1ccc(N(C)C)cc1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C21H28F3NO3SSi/c1-15(2)30(16(3)4,18-13-11-17(12-14-18)25(5)6)20-10-8-7-9-19(20)28-29(26,27)21(22,23)24/h7-16H,1-6H3
InChIKeyGDLYPJSOXUDIJG-UHFFFAOYSA-N
MW459.61 g/mol
LogP4.36
Rot. Bonds7

About [2-[[4-(dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate

[2-[[4-(dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate (PubChem CID 102031442) has the molecular formula C21H28F3NO3SSi and a molecular weight of 459.61 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
PubChem CID102031442
Molecular FormulaC21H28F3NO3SSi
Molecular Weight459.61 g/mol
Exact Mass459.15
IUPAC Name[2-[[4-(dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)[Si](c1ccc(N(C)C)cc1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C21H28F3NO3SSi/c1-15(2)30(16(3)4,18-13-11-17(12-14-18)25(5)6)20-10-8-7-9-19(20)28-29(26,27)21(22,23)24/h7-16H,1-6H3
InChIKeyGDLYPJSOXUDIJG-UHFFFAOYSA-N
XLogP4.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate (CID 102031442) is [2-[[4-(dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate is CC(C)[Si](c1ccc(N(C)C)cc1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The InChIKey is GDLYPJSOXUDIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3NO3SSi/c1-15(2)30(16(3)4,18-13-11-17(12-14-18)25(5)6)20-10-8-7-9-19(20)28-29(26,27)21(22,23)24/h7-16H,1-6H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
[2-[[4-(dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate has a molecular weight of 459.61 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 102031442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).