[2,6-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate

C41H35F15O9S2 — CID 22057301

IUPAC[2,6-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)OC(=O)COc1cccc(OCC(=O)OC(C)(C)C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C30H35O6S.C11HF15O3S/c1-29(2,3)35-26(31)20-33-24-18-13-19-25(34-21-27(32)36-30(4,5)6)28(24)37(22-14-9-7-10-15-22)23-16-11-8-12-17-23;12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(30(27,28)29)5(11(24,25)26)3(1)9(18,19)20/h7-19H,20-21H2,1-6H3;(H,27,28,29)/q+1;/p-1
InChIKeyIJANIOKJCRQJDG-UHFFFAOYSA-M
MW1020.83 g/mol
LogP11.91
Rot. Bonds10

About [2,6-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate

[2,6-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (PubChem CID 22057301) has the molecular formula C41H35F15O9S2 and a molecular weight of 1020.83 g/mol. Its IUPAC name is [2,6-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2,6-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
PubChem CID22057301
Molecular FormulaC41H35F15O9S2
Molecular Weight1020.83 g/mol
Exact Mass1020.15
IUPAC Name[2,6-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)OC(=O)COc1cccc(OCC(=O)OC(C)(C)C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C30H35O6S.C11HF15O3S/c1-29(2,3)35-26(31)20-33-24-18-13-19-25(34-21-27(32)36-30(4,5)6)28(24)37(22-14-9-7-10-15-22)23-16-11-8-12-17-23;12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(30(27,28)29)5(11(24,25)26)3(1)9(18,19)20/h7-19H,20-21H2,1-6H3;(H,27,28,29)/q+1;/p-1
InChIKeyIJANIOKJCRQJDG-UHFFFAOYSA-M
XLogP11.91
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.83
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2,6-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (CID 22057301) is [2,6-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2,6-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2,6-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is CC(C)(C)OC(=O)COc1cccc(OCC(=O)OC(C)(C)C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of [2,6-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The InChIKey is IJANIOKJCRQJDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35O6S.C11HF15O3S/c1-29(2,3)35-26(31)20-33-24-18-13-19-25(34-21-27(32)36-30(4,5)6)28(24)37(22-14-9-7-10-15-22)23-16-11-8-12-17-23;12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(30(27,28)29)5(11(24,25)26)3(1)9(18,19)20/h7-19H,20-21H2,1-6H3;(H,27,28,29)/q+1;/p-1.
What are the key properties of [2,6-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
[2,6-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate has a molecular weight of 1020.83 g/mol, XLogP of 11.91, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).