[2-methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate

C26H27F3O6S2 — CID 18688726

IUPAC[2-methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
SMILESCOC(=O)c1c([S+](c2ccccc2)c2ccccc2)ccc(OC(C)(C)C)c1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H27O3S.CHF3O3S/c1-18-21(28-25(2,3)4)16-17-22(23(18)24(26)27-5)29(19-12-8-6-9-13-19)20-14-10-7-11-15-20;2-1(3,4)8(5,6)7/h6-17H,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyYYNVGEZRPPPDSK-UHFFFAOYSA-M
MW556.62 g/mol
LogP6.11
Rot. Bonds5

About [2-methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate

[2-methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 18688726) has the molecular formula C26H27F3O6S2 and a molecular weight of 556.62 g/mol. Its IUPAC name is [2-methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID18688726
Molecular FormulaC26H27F3O6S2
Molecular Weight556.62 g/mol
Exact Mass556.12
IUPAC Name[2-methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
SMILESCOC(=O)c1c([S+](c2ccccc2)c2ccccc2)ccc(OC(C)(C)C)c1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H27O3S.CHF3O3S/c1-18-21(28-25(2,3)4)16-17-22(23(18)24(26)27-5)29(19-12-8-6-9-13-19)20-14-10-7-11-15-20;2-1(3,4)8(5,6)7/h6-17H,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyYYNVGEZRPPPDSK-UHFFFAOYSA-M
XLogP6.11
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 56.11
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 [2-methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of [2-methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate (CID 18688726) is [2-methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for [2-methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for [2-methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate is COC(=O)c1c([S+](c2ccccc2)c2ccccc2)ccc(OC(C)(C)C)c1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [2-methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is YYNVGEZRPPPDSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27O3S.CHF3O3S/c1-18-21(28-25(2,3)4)16-17-22(23(18)24(26)27-5)29(19-12-8-6-9-13-19)20-14-10-7-11-15-20;2-1(3,4)8(5,6)7/h6-17H,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [2-methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate?
[2-methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 556.62 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18688726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).