[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]phenyl] trifluoromethanesulfonate

C27H41F3O5SSi2 — CID 140855807

IUPAC[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(-c2ccc(CO[Si](C)(C)C(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C27H41F3O5SSi2/c1-25(2,3)37(7,8)33-18-20-11-13-21(14-12-20)22-15-16-23(19-34-38(9,10)26(4,5)6)24(17-22)35-36(31,32)27(28,29)30/h11-17H,18-19H2,1-10H3
InChIKeyGFXBUFAWSKSHPR-UHFFFAOYSA-N
MW590.85 g/mol
LogP8.63
Rot. Bonds9

About [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]phenyl] trifluoromethanesulfonate

[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 140855807) has the molecular formula C27H41F3O5SSi2 and a molecular weight of 590.85 g/mol. Its IUPAC name is [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]phenyl] trifluoromethanesulfonate
PubChem CID140855807
Molecular FormulaC27H41F3O5SSi2
Molecular Weight590.85 g/mol
Exact Mass590.22
IUPAC Name[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(-c2ccc(CO[Si](C)(C)C(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C27H41F3O5SSi2/c1-25(2,3)37(7,8)33-18-20-11-13-21(14-12-20)22-15-16-23(19-34-38(9,10)26(4,5)6)24(17-22)35-36(31,32)27(28,29)30/h11-17H,18-19H2,1-10H3
InChIKeyGFXBUFAWSKSHPR-UHFFFAOYSA-N
XLogP8.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]phenyl] trifluoromethanesulfonate (CID 140855807) is [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]phenyl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)OCc1ccc(-c2ccc(CO[Si](C)(C)C(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c2)cc1.
What is the InChIKey of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is GFXBUFAWSKSHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F3O5SSi2/c1-25(2,3)37(7,8)33-18-20-11-13-21(14-12-20)22-15-16-23(19-34-38(9,10)26(4,5)6)24(17-22)35-36(31,32)27(28,29)30/h11-17H,18-19H2,1-10H3.
What are the key properties of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]phenyl] trifluoromethanesulfonate?
[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 590.85 g/mol, XLogP of 8.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 140855807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).