[5-methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate

C21H27F3O5SSi — CID 135075029

IUPAC[5-methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc([Si](c2ccc(OC)cc2OS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C)cc1
InChIInChI=1S/C21H27F3O5SSi/c1-14(2)31(15(3)4,18-10-7-16(27-5)8-11-18)20-12-9-17(28-6)13-19(20)29-30(25,26)21(22,23)24/h7-15H,1-6H3
InChIKeyXKAGMHRUMNOVJW-UHFFFAOYSA-N
MW476.59 g/mol
LogP4.32
Rot. Bonds8

About [5-methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate

[5-methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate (PubChem CID 135075029) has the molecular formula C21H27F3O5SSi and a molecular weight of 476.59 g/mol. Its IUPAC name is [5-methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
PubChem CID135075029
Molecular FormulaC21H27F3O5SSi
Molecular Weight476.59 g/mol
Exact Mass476.13
IUPAC Name[5-methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc([Si](c2ccc(OC)cc2OS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C)cc1
InChIInChI=1S/C21H27F3O5SSi/c1-14(2)31(15(3)4,18-10-7-16(27-5)8-11-18)20-12-9-17(28-6)13-19(20)29-30(25,26)21(22,23)24/h7-15H,1-6H3
InChIKeyXKAGMHRUMNOVJW-UHFFFAOYSA-N
XLogP4.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.32
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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Related Compounds

2,6-Dimethoxyphenyl trifluoromethanesulfonate
CID 592708
3,5-Dimethoxyphenyl trifluoromethanesulfonate
CID 5044558
(4-Methoxyphenyl)-dimethyl-(3,4,5-trimethoxyphenyl)silane
CID 72697351
(3,4-Dimethoxyphenyl)-dimethyl-(3,4,5-trimethoxyphenyl)silane
CID 72697489
3-Methoxy-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 11023933
4-Methoxy-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 12182644
4,5-Dimethoxy-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 16120028
3-Methoxyphenyl trifluoromethanesulfonate
CID 565633
(3-Methoxyphenyl)-dimethyl-(3,4,5-trimethoxyphenyl)silane
CID 72697348
2-Iodo-3-methoxyphenyl trifluoromethanesulfonate
CID 11372465
1-(Trifluoromethylsulfonyloxy)-2-(trimethylsilyl)-3,5-dimethoxybenzene
CID 101502085
(5-Methoxy-2-trimethylsilyl-phenyl) trifluoromethanesulfonate
CID 125494935

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [5-methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate (CID 135075029) is [5-methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate is COc1ccc([Si](c2ccc(OC)cc2OS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C)cc1.
What is the InChIKey of [5-methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The InChIKey is XKAGMHRUMNOVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O5SSi/c1-14(2)31(15(3)4,18-10-7-16(27-5)8-11-18)20-12-9-17(28-6)13-19(20)29-30(25,26)21(22,23)24/h7-15H,1-6H3.
What are the key properties of [5-methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
[5-methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate has a molecular weight of 476.59 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-[(4-methoxyphenyl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135075029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).