[2-[(3-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate

C20H25F3O4SSi — CID 25172703

IUPAC[2-[(3-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
SMILESCOc1cccc([Si](c2ccccc2OS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C)c1
InChIInChI=1S/C20H25F3O4SSi/c1-14(2)29(15(3)4,17-10-8-9-16(13-17)26-5)19-12-7-6-11-18(19)27-28(24,25)20(21,22)23/h6-15H,1-5H3
InChIKeyNQLFIPQQMIEGAY-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.31
Rot. Bonds7

About [2-[(3-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate

[2-[(3-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate (PubChem CID 25172703) has the molecular formula C20H25F3O4SSi and a molecular weight of 446.56 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
PubChem CID25172703
Molecular FormulaC20H25F3O4SSi
Molecular Weight446.56 g/mol
Exact Mass446.12
IUPAC Name[2-[(3-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
SMILESCOc1cccc([Si](c2ccccc2OS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C)c1
InChIInChI=1S/C20H25F3O4SSi/c1-14(2)29(15(3)4,17-10-8-9-16(13-17)26-5)19-12-7-6-11-18(19)27-28(24,25)20(21,22)23/h6-15H,1-5H3
InChIKeyNQLFIPQQMIEGAY-UHFFFAOYSA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.31
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-[(3-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(3-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate (CID 25172703) is [2-[(3-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(3-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(3-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate is COc1cccc([Si](c2ccccc2OS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The InChIKey is NQLFIPQQMIEGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3O4SSi/c1-14(2)29(15(3)4,17-10-8-9-16(13-17)26-5)19-12-7-6-11-18(19)27-28(24,25)20(21,22)23/h6-15H,1-5H3.
What are the key properties of [2-[(3-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
[2-[(3-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate has a molecular weight of 446.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 25172703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).