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

C38H38F6O9S2 — CID 22057498

IUPAC[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C30H35O6S.C8H4F6O3S/c1-29(2,3)35-27(31)20-33-22-17-23(34-21-28(32)36-30(4,5)6)19-26(18-22)37(24-13-9-7-10-14-24)25-15-11-8-12-16-25;9-7(10,11)4-1-2-6(18(15,16)17)5(3-4)8(12,13)14/h7-19H,20-21H2,1-6H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyVOUOGOKIXCZMNN-UHFFFAOYSA-M
MW816.84 g/mol
LogP8.85
Rot. Bonds10

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

[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate (PubChem CID 22057498) has the molecular formula C38H38F6O9S2 and a molecular weight of 816.84 g/mol. Its IUPAC name is [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate
PubChem CID22057498
Molecular FormulaC38H38F6O9S2
Molecular Weight816.84 g/mol
Exact Mass816.19
IUPAC Name[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C30H35O6S.C8H4F6O3S/c1-29(2,3)35-27(31)20-33-22-17-23(34-21-28(32)36-30(4,5)6)19-26(18-22)37(24-13-9-7-10-14-24)25-15-11-8-12-16-25;9-7(10,11)4-1-2-6(18(15,16)17)5(3-4)8(12,13)14/h7-19H,20-21H2,1-6H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyVOUOGOKIXCZMNN-UHFFFAOYSA-M
XLogP8.85
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.84
LogP ≤ 58.85
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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Related Compounds

[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate
CID 22057372
2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 22057299
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945801
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 18945761
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901802
tert-butyl 2-[4-[diphenyl-[4-(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 87492452
[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 57357637
diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22057125
[2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate
CID 22057300
bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
CID 87574721
benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
CID 22290344

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate (CID 22057498) is [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate is CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is VOUOGOKIXCZMNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35O6S.C8H4F6O3S/c1-29(2,3)35-27(31)20-33-22-17-23(34-21-28(32)36-30(4,5)6)19-26(18-22)37(24-13-9-7-10-14-24)25-15-11-8-12-16-25;9-7(10,11)4-1-2-6(18(15,16)17)5(3-4)8(12,13)14/h7-19H,20-21H2,1-6H3;1-3H,(H,15,16,17)/q+1;/p-1.
What are the key properties of [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate?
[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 816.84 g/mol, XLogP of 8.85, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).