[4-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate

C30H35F3O4SSi — CID 91550496

IUPAC[4-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate
SMILESCCCC(=C(c1ccc(O[Si](C)(C)C(C)(C)C)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C30H35F3O4SSi/c1-7-11-27(22-12-9-8-10-13-22)28(23-14-18-25(19-15-23)36-38(34,35)30(31,32)33)24-16-20-26(21-17-24)37-39(5,6)29(2,3)4/h8-10,12-21H,7,11H2,1-6H3
InChIKeyWJSMEJVXOUJSBZ-UHFFFAOYSA-N
MW576.75 g/mol
LogP9.06
Rot. Bonds9

About [4-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate

[4-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate (PubChem CID 91550496) has the molecular formula C30H35F3O4SSi and a molecular weight of 576.75 g/mol. Its IUPAC name is [4-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate
PubChem CID91550496
Molecular FormulaC30H35F3O4SSi
Molecular Weight576.75 g/mol
Exact Mass576.20
IUPAC Name[4-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate
SMILESCCCC(=C(c1ccc(O[Si](C)(C)C(C)(C)C)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C30H35F3O4SSi/c1-7-11-27(22-12-9-8-10-13-22)28(23-14-18-25(19-15-23)36-38(34,35)30(31,32)33)24-16-20-26(21-17-24)37-39(5,6)29(2,3)4/h8-10,12-21H,7,11H2,1-6H3
InChIKeyWJSMEJVXOUJSBZ-UHFFFAOYSA-N
XLogP9.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.75
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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 [4-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate (CID 91550496) is [4-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate is CCCC(=C(c1ccc(O[Si](C)(C)C(C)(C)C)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of [4-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate?
The InChIKey is WJSMEJVXOUJSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3O4SSi/c1-7-11-27(22-12-9-8-10-13-22)28(23-14-18-25(19-15-23)36-38(34,35)30(31,32)33)24-16-20-26(21-17-24)37-39(5,6)29(2,3)4/h8-10,12-21H,7,11H2,1-6H3.
What are the key properties of [4-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate?
[4-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate has a molecular weight of 576.75 g/mol, XLogP of 9.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 91550496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).