[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

C31H31F3O4S2 — CID 22057150

IUPAC[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCc1cc(OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H27OS.C7H5F3O3S/c1-18-16-20(25-24(3,4)5)17-19(2)23(18)26(21-12-8-6-9-13-21)22-14-10-7-11-15-22;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h6-17H,1-5H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyMGUVRULNCYTIBK-UHFFFAOYSA-M
MW588.71 g/mol
LogP8.19
Rot. Bonds5

About [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (PubChem CID 22057150) has the molecular formula C31H31F3O4S2 and a molecular weight of 588.71 g/mol. Its IUPAC name is [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
PubChem CID22057150
Molecular FormulaC31H31F3O4S2
Molecular Weight588.71 g/mol
Exact Mass588.16
IUPAC Name[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCc1cc(OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H27OS.C7H5F3O3S/c1-18-16-20(25-24(3,4)5)17-19(2)23(18)26(21-12-8-6-9-13-21)22-14-10-7-11-15-22;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h6-17H,1-5H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyMGUVRULNCYTIBK-UHFFFAOYSA-M
XLogP8.19
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate
CID 22057184
3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium
CID 22316195
2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 22057262
4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 18469762
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium
CID 163549423
[2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium
CID 158764724
[4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 23504217
4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 172710050
4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 22290416
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394
3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one
CID 86615282

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (CID 22057150) is [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is Cc1cc(OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is MGUVRULNCYTIBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27OS.C7H5F3O3S/c1-18-16-20(25-24(3,4)5)17-19(2)23(18)26(21-12-8-6-9-13-21)22-14-10-7-11-15-22;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h6-17H,1-5H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 588.71 g/mol, XLogP of 8.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).