bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate

C45H46F2O6S4 — CID 158429301

IUPACbis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)SOO[O-]
InChIInChI=1S/2C22H23S.CH2F2O6S2/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2-1(3,10-9-8-4)11(5,6)7/h2*4-17H,1-3H3;4H,(H,5,6,7)/q2*+1;/p-2
InChIKeyHBLOIWRBEBMNKS-UHFFFAOYSA-L
MW849.12 g/mol
LogP11.11
Rot. Bonds10

About bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate

bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate (PubChem CID 158429301) has the molecular formula C45H46F2O6S4 and a molecular weight of 849.12 g/mol. Its IUPAC name is bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate.

Molecular Properties

Compound Namebis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
PubChem CID158429301
Molecular FormulaC45H46F2O6S4
Molecular Weight849.12 g/mol
Exact Mass848.21
IUPAC Namebis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)SOO[O-]
InChIInChI=1S/2C22H23S.CH2F2O6S2/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2-1(3,10-9-8-4)11(5,6)7/h2*4-17H,1-3H3;4H,(H,5,6,7)/q2*+1;/p-2
InChIKeyHBLOIWRBEBMNKS-UHFFFAOYSA-L
XLogP11.11
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.12
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
CID 159627651
CID 173041653
CID 173041653
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate
CID 87387774
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid
CID 157480954
bis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159249515
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
CID 87388668
ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
CID 87079638
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561

Frequently Asked Questions

What is the IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate?
The IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate (CID 158429301) is bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate.
What is the SMILES notation for bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate?
The canonical SMILES for bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)SOO[O-].
What is the InChIKey of bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate?
The InChIKey is HBLOIWRBEBMNKS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H23S.CH2F2O6S2/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2-1(3,10-9-8-4)11(5,6)7/h2*4-17H,1-3H3;4H,(H,5,6,7)/q2*+1;/p-2.
What are the key properties of bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate?
bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate has a molecular weight of 849.12 g/mol, XLogP of 11.11, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate is sourced from PubChem (CID 158429301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).