(4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium)

C107H98F20O21S8 — CID 157221975

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium)
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23OS.C22H23S.2C18H15S.3C7H7F5O5S.C6H5F5O5S/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16;1-2-3(12)16-4(5(7,8)9)6(10,11)17(13,14)15/h4-17H,1-3H3;4-17H,1-3H3;2*1-15H;3*5H,1H2,2H3,(H,14,15,16);2,4H,1H2,(H,13,14,15)/q4*+1;;;;/p-4
InChIKeyATCGDBFAWHLSOX-UHFFFAOYSA-J
MW2356.44 g/mol
LogP25.91
Rot. Bonds29

About (4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium)

(4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium) (PubChem CID 157221975) has the molecular formula C107H98F20O21S8 and a molecular weight of 2356.44 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium).

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium)
PubChem CID157221975
Molecular FormulaC107H98F20O21S8
Molecular Weight2356.44 g/mol
Exact Mass2354.40
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium)
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23OS.C22H23S.2C18H15S.3C7H7F5O5S.C6H5F5O5S/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16;1-2-3(12)16-4(5(7,8)9)6(10,11)17(13,14)15/h4-17H,1-3H3;4-17H,1-3H3;2*1-15H;3*5H,1H2,2H3,(H,14,15,16);2,4H,1H2,(H,13,14,15)/q4*+1;;;;/p-4
InChIKeyATCGDBFAWHLSOX-UHFFFAOYSA-J
XLogP25.91
TPSA343.23 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002356.44
LogP ≤ 525.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium) with MolForge

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Related Compounds

[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863624
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863671
[4-[4-[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21965037
4-Tert-butoxyphenyldiphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149382
1-[4-[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57616659
1-Methyl-4-[4-[4-[4-[4-[4-[4-[1,1,3,3-tetrafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene
CID 57616677
1-[4-[4-[2-[4-[4-(4-Benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57903589
1-[4-[4-[2-[4-[4-(4-Ethylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57925324
2,2-Dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]phenyl]-5-methylbenzenesulfonate
CID 58027920
1-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 58133162
4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-phenylphenyl]propan-2-yl]-1-methoxy-2-phenylbenzene
CID 58291356

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium)?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium) (CID 157221975) is (4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium).
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium)?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium) is C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium)?
The InChIKey is ATCGDBFAWHLSOX-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H23OS.C22H23S.2C18H15S.3C7H7F5O5S.C6H5F5O5S/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16;1-2-3(12)16-4(5(7,8)9)6(10,11)17(13,14)15/h4-17H,1-3H3;4-17H,1-3H3;2*1-15H;3*5H,1H2,2H3,(H,14,15,16);2,4H,1H2,(H,13,14,15)/q4*+1;;;;/p-4.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium)?
(4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium) has a molecular weight of 2356.44 g/mol, XLogP of 25.91, 29 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 157221975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).