phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate

C26H30O2S — CID 162307446

IUPACphenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate
SMILESCC(=O)[O-].Cc1cc(C)c([S+](c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C24H27S.C2H4O2/c1-16-12-18(3)23(19(4)13-16)25(22-10-8-7-9-11-22)24-20(5)14-17(2)15-21(24)6;1-2(3)4/h7-15H,1-6H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyVZKMONPRGBYWJX-UHFFFAOYSA-M
MW406.59 g/mol
LogP5.39
Rot. Bonds3

About phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate

phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate (PubChem CID 162307446) has the molecular formula C26H30O2S and a molecular weight of 406.59 g/mol. Its IUPAC name is phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate.

Molecular Properties

Compound Namephenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate
PubChem CID162307446
Molecular FormulaC26H30O2S
Molecular Weight406.59 g/mol
Exact Mass406.20
IUPAC Namephenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate
SMILESCC(=O)[O-].Cc1cc(C)c([S+](c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C24H27S.C2H4O2/c1-16-12-18(3)23(19(4)13-16)25(22-10-8-7-9-11-22)24-20(5)14-17(2)15-21(24)6;1-2(3)4/h7-15H,1-6H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyVZKMONPRGBYWJX-UHFFFAOYSA-M
XLogP5.39
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate
CID 86209985
diphenyl-(2,4,6-trimethylphenyl)sulfanium;hexafluoroantimony(1-)
CID 23133103
diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane
CID 87878512
bis(3,5-dimethylphenyl)-phenylsulfanium
CID 22057408
bis(2,6-dimethylphenyl)-phenylsulfanium
CID 22057384
phenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate
CID 158720761
bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172792663
3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium
CID 22316195
phenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate
CID 159841211
(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium chloride
CID 172691925
(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide
CID 165110171
(Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium)
CID 172681484

Frequently Asked Questions

What is the IUPAC name of phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate?
The IUPAC name of phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate (CID 162307446) is phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate.
What is the SMILES notation for phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate?
The canonical SMILES for phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate is CC(=O)[O-].Cc1cc(C)c([S+](c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate?
The InChIKey is VZKMONPRGBYWJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27S.C2H4O2/c1-16-12-18(3)23(19(4)13-16)25(22-10-8-7-9-11-22)24-20(5)14-17(2)15-21(24)6;1-2(3)4/h7-15H,1-6H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate?
phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate has a molecular weight of 406.59 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate is sourced from PubChem (CID 162307446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).