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

C30H31FO4S2 — CID 22057184

IUPAC[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate
SMILESCc1cc(OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccc(F)cc1
InChIInChI=1S/C24H27OS.C6H5FO3S/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;7-5-1-3-6(4-2-5)11(8,9)10/h6-17H,1-5H3;1-4H,(H,8,9,10)/q+1;/p-1
InChIKeySXJDOXTWCVTIPK-UHFFFAOYSA-M
MW538.71 g/mol
LogP7.31
Rot. Bonds5

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

[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate (PubChem CID 22057184) has the molecular formula C30H31FO4S2 and a molecular weight of 538.71 g/mol. Its IUPAC name is [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate
PubChem CID22057184
Molecular FormulaC30H31FO4S2
Molecular Weight538.71 g/mol
Exact Mass538.16
IUPAC Name[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate
SMILESCc1cc(OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccc(F)cc1
InChIInChI=1S/C24H27OS.C6H5FO3S/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;7-5-1-3-6(4-2-5)11(8,9)10/h6-17H,1-5H3;1-4H,(H,8,9,10)/q+1;/p-1
InChIKeySXJDOXTWCVTIPK-UHFFFAOYSA-M
XLogP7.31
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 57.31
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-(trifluoromethyl)benzenesulfonate
CID 22057150
2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 22057262
bis(4-fluorophenyl)-phenylsulfanium;(2,4-dimethylphenyl)-diphenylsulfanium;diphenyl-(2,4,6-trimethylphenyl)sulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 161050471
[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate
CID 22057372
4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 18469762
3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium
CID 22316195
4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 172710050
[2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 87492565
phenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate
CID 159841211
4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 161388357
6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 23435194
[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate
CID 87491137

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate?
The IUPAC name of [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate (CID 22057184) is [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate.
What is the SMILES notation for [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate?
The canonical SMILES for [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate is Cc1cc(OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccc(F)cc1.
What is the InChIKey of [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate?
The InChIKey is SXJDOXTWCVTIPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27OS.C6H5FO3S/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;7-5-1-3-6(4-2-5)11(8,9)10/h6-17H,1-5H3;1-4H,(H,8,9,10)/q+1;/p-1.
What are the key properties of [2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate?
[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate has a molecular weight of 538.71 g/mol, XLogP of 7.31, 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-fluorobenzenesulfonate is sourced from PubChem (CID 22057184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).