methanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)

C126H107F13O26S10 — CID 162078468

IUPACmethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)
SMILESC=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C22H19O2S.C18H13OS.C18H13S.2C18H15S.C10H6F4O5S.3C7H9F3O5S.CH4O3S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(2)10(15)19-8-4(11)6(13)9(20(16,17)18)7(14)5(8)12;3*1-4(2)6(11)15-5(7(8,9)10)3-16(12,13)14;1-5(2,3)4/h3-16H,1H2,2H3;1-13H;1-13H;2*1-15H;1H2,2H3,(H,16,17,18);3*5H,1,3H2,2H3,(H,12,13,14);1H3,(H,2,3,4)/q5*+1;;;;;/p-5
InChIKeyQWYOEINVBUZEOS-UHFFFAOYSA-I
MW2604.86 g/mol
LogP27.98
Rot. Bonds28

About methanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)

methanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium) (PubChem CID 162078468) has the molecular formula C126H107F13O26S10 and a molecular weight of 2604.86 g/mol. Its IUPAC name is methanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium).

Molecular Properties

Compound Namemethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)
PubChem CID162078468
Molecular FormulaC126H107F13O26S10
Molecular Weight2604.86 g/mol
Exact Mass2602.41
IUPAC Namemethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)
SMILESC=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C22H19O2S.C18H13OS.C18H13S.2C18H15S.C10H6F4O5S.3C7H9F3O5S.CH4O3S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(2)10(15)19-8-4(11)6(13)9(20(16,17)18)7(14)5(8)12;3*1-4(2)6(11)15-5(7(8,9)10)3-16(12,13)14;1-5(2,3)4/h3-16H,1H2,2H3;1-13H;1-13H;2*1-15H;1H2,2H3,(H,16,17,18);3*5H,1,3H2,2H3,(H,12,13,14);1H3,(H,2,3,4)/q5*+1;;;;;/p-5
InChIKeyQWYOEINVBUZEOS-UHFFFAOYSA-I
XLogP27.98
TPSA426.73 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002604.86
LogP ≤ 527.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium) with MolForge

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Related Compounds

Bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)
CID 157113188
(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
Bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)
CID 157472956
(4-Hydroxyphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
CID 157529234
Bis(4-tert-butylphenyl)-phenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;5-(4-fluorophenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium
CID 157628122
Bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate);bis(triphenylsulfanium)
CID 157641342
Bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);dimethyl(phenyl)sulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 157663926
Bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium
CID 157806817
bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)
CID 157806888
(4-Tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);(4-methylphenyl)-diphenylsulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)
CID 157898228
Bis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)
CID 158008778
Bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)
CID 158249696

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)?
The IUPAC name of methanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium) (CID 162078468) is methanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium).
What is the SMILES notation for methanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)?
The canonical SMILES for methanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium) is C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of methanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)?
The InChIKey is QWYOEINVBUZEOS-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H19O2S.C18H13OS.C18H13S.2C18H15S.C10H6F4O5S.3C7H9F3O5S.CH4O3S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(2)10(15)19-8-4(11)6(13)9(20(16,17)18)7(14)5(8)12;3*1-4(2)6(11)15-5(7(8,9)10)3-16(12,13)14;1-5(2,3)4/h3-16H,1H2,2H3;1-13H;1-13H;2*1-15H;1H2,2H3,(H,16,17,18);3*5H,1,3H2,2H3,(H,12,13,14);1H3,(H,2,3,4)/q5*+1;;;;;/p-5.
What are the key properties of methanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)?
methanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium) has a molecular weight of 2604.86 g/mol, XLogP of 27.98, 28 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium) is sourced from PubChem (CID 162078468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).