(4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate

C15H25F3O4S2Si — CID 10251465

IUPAC(4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate
SMILESCOc1ccc(C[S+](C)C(C)[Si](C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H25OSSi.CHF3O3S/c1-12(17(4,5)6)16(3)11-13-7-9-14(15-2)10-8-13;2-1(3,4)8(5,6)7/h7-10,12H,11H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyLPWBWQRTDGYSAA-UHFFFAOYSA-M
MW418.58 g/mol
LogP3.76
Rot. Bonds5

About (4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate

(4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate (PubChem CID 10251465) has the molecular formula C15H25F3O4S2Si and a molecular weight of 418.58 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate
PubChem CID10251465
Molecular FormulaC15H25F3O4S2Si
Molecular Weight418.58 g/mol
Exact Mass418.09
IUPAC Name(4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate
SMILESCOc1ccc(C[S+](C)C(C)[Si](C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H25OSSi.CHF3O3S/c1-12(17(4,5)6)16(3)11-13-7-9-14(15-2)10-8-13;2-1(3,4)8(5,6)7/h7-10,12H,11H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyLPWBWQRTDGYSAA-UHFFFAOYSA-M
XLogP3.76
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate
CID 161364484
1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate
CID 18671180
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
azane;1-ethenyl-4-methoxybenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 15328821
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
scandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite
CID 134939750
azane;4-methoxy-1,2-dimethylbenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 11146932
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901802
[4,5-bis(4-methoxyphenyl)thiadiazol-3-ium-3-yl]methyl-trimethylsilane;trifluoromethanesulfonate
CID 11800463
1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
CID 1482939
(1S)-1-(4-methoxyphenyl)sulfonylethanol
CID 95474142

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of (4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate (CID 10251465) is (4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for (4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate is COc1ccc(C[S+](C)C(C)[Si](C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is LPWBWQRTDGYSAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H25OSSi.CHF3O3S/c1-12(17(4,5)6)16(3)11-13-7-9-14(15-2)10-8-13;2-1(3,4)8(5,6)7/h7-10,12H,11H2,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate?
(4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 418.58 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 10251465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).