[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate

C25H25F3O6S2 — CID 87879484

IUPAC[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
SMILESCOc1c(C(=O)OC(C)(C)C)cccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H25O3S.CHF3O3S/c1-24(2,3)27-23(25)20-16-11-17-21(22(20)26-4)28(18-12-7-5-8-13-18)19-14-9-6-10-15-19;2-1(3,4)8(5,6)7/h5-17H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyWRKHBMUOEGDGST-UHFFFAOYSA-M
MW542.60 g/mol
LogP5.80
Rot. Bonds5

About [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate

[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 87879484) has the molecular formula C25H25F3O6S2 and a molecular weight of 542.60 g/mol. Its IUPAC name is [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID87879484
Molecular FormulaC25H25F3O6S2
Molecular Weight542.60 g/mol
Exact Mass542.10
IUPAC Name[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
SMILESCOc1c(C(=O)OC(C)(C)C)cccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H25O3S.CHF3O3S/c1-24(2,3)27-23(25)20-16-11-17-21(22(20)26-4)28(18-12-7-5-8-13-18)19-14-9-6-10-15-19;2-1(3,4)8(5,6)7/h5-17H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyWRKHBMUOEGDGST-UHFFFAOYSA-M
XLogP5.80
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 55.80
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-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate (CID 87879484) is [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate is COc1c(C(=O)OC(C)(C)C)cccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is WRKHBMUOEGDGST-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25O3S.CHF3O3S/c1-24(2,3)27-23(25)20-16-11-17-21(22(20)26-4)28(18-12-7-5-8-13-18)19-14-9-6-10-15-19;2-1(3,4)8(5,6)7/h5-17H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate?
[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 542.60 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 87879484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).