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

C36H39FO9S2 — CID 22057372

IUPAC[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate
SMILESCC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1ccc(F)cc1
InChIInChI=1S/C30H35O6S.C6H5FO3S/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;7-5-1-3-6(4-2-5)11(8,9)10/h7-19H,20-21H2,1-6H3;1-4H,(H,8,9,10)/q+1;/p-1
InChIKeyQJHGENWHSJFOFI-UHFFFAOYSA-M
MW698.83 g/mol
LogP6.95
Rot. Bonds10

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

[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate (PubChem CID 22057372) has the molecular formula C36H39FO9S2 and a molecular weight of 698.83 g/mol. Its IUPAC name is [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate
PubChem CID22057372
Molecular FormulaC36H39FO9S2
Molecular Weight698.83 g/mol
Exact Mass698.20
IUPAC Name[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate
SMILESCC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1ccc(F)cc1
InChIInChI=1S/C30H35O6S.C6H5FO3S/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;7-5-1-3-6(4-2-5)11(8,9)10/h7-19H,20-21H2,1-6H3;1-4H,(H,8,9,10)/q+1;/p-1
InChIKeyQJHGENWHSJFOFI-UHFFFAOYSA-M
XLogP6.95
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 56.95
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

2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 22057299
[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate
CID 22057498
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945801
benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
CID 22290344
benzenesulfonate;bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
CID 22290238
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate
CID 22901787
diphenyl-(4-phenylsulfanylphenyl)sulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-phenoxyphenyl)-diphenylsulfanium
CID 160777188
[2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate
CID 22057300
[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
2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 18945761

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate?
The IUPAC name of [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate (CID 22057372) is [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate.
What is the SMILES notation for [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate?
The canonical SMILES for [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate is CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1ccc(F)cc1.
What is the InChIKey of [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate?
The InChIKey is QJHGENWHSJFOFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35O6S.C6H5FO3S/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;7-5-1-3-6(4-2-5)11(8,9)10/h7-19H,20-21H2,1-6H3;1-4H,(H,8,9,10)/q+1;/p-1.
What are the key properties of [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate?
[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate has a molecular weight of 698.83 g/mol, XLogP of 6.95, 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;4-fluorobenzenesulfonate is sourced from PubChem (CID 22057372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).