[3-tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate

C16H25F3O4SSi — CID 135011229

IUPAC[3-tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate
SMILESCC(C)[Si](Oc1cccc(OS(=O)(=O)C(F)(F)F)c1)(C(C)C)C(C)C
InChIInChI=1S/C16H25F3O4SSi/c1-11(2)25(12(3)4,13(5)6)23-15-9-7-8-14(10-15)22-24(20,21)16(17,18)19/h7-13H,1-6H3
InChIKeyHCJHNVCCBLTHHH-UHFFFAOYSA-N
MW398.52 g/mol
LogP5.47
Rot. Bonds7

About [3-tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate

[3-tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate (PubChem CID 135011229) has the molecular formula C16H25F3O4SSi and a molecular weight of 398.52 g/mol. Its IUPAC name is [3-tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate
PubChem CID135011229
Molecular FormulaC16H25F3O4SSi
Molecular Weight398.52 g/mol
Exact Mass398.12
IUPAC Name[3-tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate
SMILESCC(C)[Si](Oc1cccc(OS(=O)(=O)C(F)(F)F)c1)(C(C)C)C(C)C
InChIInChI=1S/C16H25F3O4SSi/c1-11(2)25(12(3)4,13(5)6)23-15-9-7-8-14(10-15)22-24(20,21)16(17,18)19/h7-13H,1-6H3
InChIKeyHCJHNVCCBLTHHH-UHFFFAOYSA-N
XLogP5.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.47
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'}

Analyze [3-tri(propan-2-yl)silyloxyphenyl] 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

1,3-Bis(trimethylsiloxy)benzene
CID 300668
2-(Trimethylsilyl)phenyl trifluoromethanesulfonate
CID 3384007
3-Methoxy-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 11023933
2-(tert-Butyldimethylsilyl)-1,3-phenylene Bis(trifluoromethanesulfonate)
CID 122227854
1-(Trifluoromethylsulfonyloxy)-2-(trimethylsilyl)-4-fluorobenzene
CID 11197861
Trifluoromethanesulfonic acid 2-(trimethylsilyloxy)phenyl ester
CID 89544622
[3-(Trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate
CID 90467841
1-(Trifluoromethylsulfonyloxy)-2-(trimethylsilyl)-3,5-dimethoxybenzene
CID 101502085
3-Fluoro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 101903942
(5-Methoxy-2-trimethylsilyl-phenyl) trifluoromethanesulfonate
CID 125494935
Benzene, 1,3-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-
CID 15185639
[2,4-Bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 56953950

Frequently Asked Questions

What is the IUPAC name of [3-tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [3-tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate (CID 135011229) is [3-tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate is CC(C)[Si](Oc1cccc(OS(=O)(=O)C(F)(F)F)c1)(C(C)C)C(C)C.
What is the InChIKey of [3-tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate?
The InChIKey is HCJHNVCCBLTHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O4SSi/c1-11(2)25(12(3)4,13(5)6)23-15-9-7-8-14(10-15)22-24(20,21)16(17,18)19/h7-13H,1-6H3.
What are the key properties of [3-tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate?
[3-tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate has a molecular weight of 398.52 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tri(propan-2-yl)silyloxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135011229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).