(4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid

C13H21F3O6S2Si — CID 174845755

IUPAC(4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)cc1C
InChIInChI=1S/C12H17F3O3SSi.CH4O3S/c1-8-6-10(18-19(16,17)12(13,14)15)11(7-9(8)2)20(3,4)5;1-5(2,3)4/h6-7H,1-5H3;1H3,(H,2,3,4)
InChIKeyIJGIFZRXTPJEBW-UHFFFAOYSA-N
MW422.52 g/mol
LogP2.58
Rot. Bonds3

About (4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid

(4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid (PubChem CID 174845755) has the molecular formula C13H21F3O6S2Si and a molecular weight of 422.52 g/mol. Its IUPAC name is (4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid.

Molecular Properties

Compound Name(4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid
PubChem CID174845755
Molecular FormulaC13H21F3O6S2Si
Molecular Weight422.52 g/mol
Exact Mass422.05
IUPAC Name(4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)cc1C
InChIInChI=1S/C12H17F3O3SSi.CH4O3S/c1-8-6-10(18-19(16,17)12(13,14)15)11(7-9(8)2)20(3,4)5;1-5(2,3)4/h6-7H,1-5H3;1H3,(H,2,3,4)
InChIKeyIJGIFZRXTPJEBW-UHFFFAOYSA-N
XLogP2.58
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.58
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 56953950
cesium;hydride;(2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 174845505
(6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate
CID 122376066
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
phenyl-[4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl]iodanium
CID 177401315
(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 101194457
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
[3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 172787680
(5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 122231823
(2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate
CID 172684877
(2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate
CID 146619372
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid?
The IUPAC name of (4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid (CID 174845755) is (4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid.
What is the SMILES notation for (4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid?
The canonical SMILES for (4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid is CS(=O)(=O)O.Cc1cc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)cc1C.
What is the InChIKey of (4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid?
The InChIKey is IJGIFZRXTPJEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O3SSi.CH4O3S/c1-8-6-10(18-19(16,17)12(13,14)15)11(7-9(8)2)20(3,4)5;1-5(2,3)4/h6-7H,1-5H3;1H3,(H,2,3,4).
What are the key properties of (4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid?
(4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid has a molecular weight of 422.52 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid is sourced from PubChem (CID 174845755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).