[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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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).