(5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate

C11H15F3O5SSi — CID 122231823

IUPAC(5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESCOc1cc(O)cc(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C
InChIInChI=1S/C11H15F3O5SSi/c1-18-8-5-7(15)6-9(10(8)21(2,3)4)19-20(16,17)11(12,13)14/h5-6,15H,1-4H3
InChIKeyVTYRUBCTYWYPJL-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.17
Rot. Bonds4

About (5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate

(5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate (PubChem CID 122231823) has the molecular formula C11H15F3O5SSi and a molecular weight of 344.38 g/mol. Its IUPAC name is (5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
PubChem CID122231823
Molecular FormulaC11H15F3O5SSi
Molecular Weight344.38 g/mol
Exact Mass344.04
IUPAC Name(5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESCOc1cc(O)cc(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C
InChIInChI=1S/C11H15F3O5SSi/c1-18-8-5-7(15)6-9(10(8)21(2,3)4)19-20(16,17)11(12,13)14/h5-6,15H,1-4H3
InChIKeyVTYRUBCTYWYPJL-UHFFFAOYSA-N
XLogP2.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
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

[3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 172787680
(4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid
CID 174845755
[2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 56953950
[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate
CID 140824920
ethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate
CID 177406098
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
(5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate
CID 177474316
4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid
CID 154356835
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
(6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate
CID 122376066
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
(2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate
CID 177414534

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The IUPAC name of (5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate (CID 122231823) is (5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate is COc1cc(O)cc(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C.
What is the InChIKey of (5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The InChIKey is VTYRUBCTYWYPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O5SSi/c1-18-8-5-7(15)6-9(10(8)21(2,3)4)19-20(16,17)11(12,13)14/h5-6,15H,1-4H3.
What are the key properties of (5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate?
(5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate has a molecular weight of 344.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 122231823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).