1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate

C26H29F3O6S2 — CID 159160631

IUPAC1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESCOCC(C)OC(C)=O.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H17S.C6H12O3.CHF3O3S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-5(4-8-3)9-6(2)7;2-1(3,4)8(5,6)7/h2-15H,1H3;5H,4H2,1-3H3;(H,5,6,7)/q+1;;/p-1
InChIKeyKKLCOYYJSWRYSU-UHFFFAOYSA-M
MW558.64 g/mol
LogP5.73
Rot. Bonds6

About 1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate

1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 159160631) has the molecular formula C26H29F3O6S2 and a molecular weight of 558.64 g/mol. Its IUPAC name is 1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID159160631
Molecular FormulaC26H29F3O6S2
Molecular Weight558.64 g/mol
Exact Mass558.14
IUPAC Name1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESCOCC(C)OC(C)=O.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H17S.C6H12O3.CHF3O3S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-5(4-8-3)9-6(2)7;2-1(3,4)8(5,6)7/h2-15H,1H3;5H,4H2,1-3H3;(H,5,6,7)/q+1;;/p-1
InChIKeyKKLCOYYJSWRYSU-UHFFFAOYSA-M
XLogP5.73
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of 1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate (CID 159160631) is 1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for 1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for 1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate is COCC(C)OC(C)=O.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is KKLCOYYJSWRYSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S.C6H12O3.CHF3O3S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-5(4-8-3)9-6(2)7;2-1(3,4)8(5,6)7/h2-15H,1H3;5H,4H2,1-3H3;(H,5,6,7)/q+1;;/p-1.
What are the key properties of 1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 558.64 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 159160631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).