bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium

C117H100F6O19S12 — CID 159886008

IUPACbis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium
SMILESCOc1ccc(SOO[O-])cc1.Cc1ccc(SOO[O-])cc1.Cc1ccc(SOO[O-])cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc([S+]2CCCC2)cc1
InChIInChI=1S/2C24H19S2.C18H14O3S.C18H13S.C10H13S.C7H8O4S.2C7H8O3S.2CHF3O3S/c2*1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-2-6-10(7-3-1)11-8-4-5-9-11;1-9-6-2-4-7(5-3-6)12-11-10-8;2*1-6-2-4-7(5-3-6)11-10-9-8;2*2-1(3,4)8(5,6)7/h2*1-19H;1-12H,(H2-,19,20,21);1-13H;1-3,6-7H,4-5,8-9H2;2-5,8H,1H3;2*2-5,8H,1H3;2*(H,5,6,7)/q2*+1;;2*+1;;;;;/p-4
InChIKeyNUDKINOYDYJHMN-UHFFFAOYSA-J
MW2308.86 g/mol
LogP29.43
Rot. Bonds25

About bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium

bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium (PubChem CID 159886008) has the molecular formula C117H100F6O19S12 and a molecular weight of 2308.86 g/mol. Its IUPAC name is bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium.

Molecular Properties

Compound Namebis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium
PubChem CID159886008
Molecular FormulaC117H100F6O19S12
Molecular Weight2308.86 g/mol
Exact Mass2306.34
IUPAC Namebis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium
SMILESCOc1ccc(SOO[O-])cc1.Cc1ccc(SOO[O-])cc1.Cc1ccc(SOO[O-])cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc([S+]2CCCC2)cc1
InChIInChI=1S/2C24H19S2.C18H14O3S.C18H13S.C10H13S.C7H8O4S.2C7H8O3S.2CHF3O3S/c2*1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-2-6-10(7-3-1)11-8-4-5-9-11;1-9-6-2-4-7(5-3-6)12-11-10-8;2*1-6-2-4-7(5-3-6)11-10-9-8;2*2-1(3,4)8(5,6)7/h2*1-19H;1-12H,(H2-,19,20,21);1-13H;1-3,6-7H,4-5,8-9H2;2-5,8H,1H3;2*2-5,8H,1H3;2*(H,5,6,7)/q2*+1;;2*+1;;;;;/p-4
InChIKeyNUDKINOYDYJHMN-UHFFFAOYSA-J
XLogP29.43
TPSA308.88 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002308.86
LogP ≤ 529.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

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'}

Analyze bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium with MolForge

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Related Compounds

[(4-Methoxyphenyl)-bis[4-(4-phenylphenyl)sulfanylphenyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 140218344
[(4-Methoxyphenyl)-bis[4-(4-phenylphenyl)sulfanylphenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 140218349
Bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);(4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid);trifluoromethanesulfonic acid;triphenylsulfanium;hexafluorophosphate
CID 157567831
4-[3-(4-Butan-2-ylphenoxy)propoxy]benzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium;tris(4-fluorophenyl)sulfanium
CID 157697431
(4-Tert-butylphenyl)-diphenylsulfanium;methanesulfonate;(4-methoxyphenyl)-diphenylsulfanium;phenylsulfanium;trifluoromethanesulfonate
CID 157727217
Bis(4-tert-butylphenyl)-phenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;(3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium
CID 157824487
Difluoromethane;diphenyl-(2,4,6-trimethylphenyl)sulfanium;1-fluoro-4-methoxyperoxysulfanylbenzene;4-fluoro-1-methoxyperoxysulfanyl-2-methylbenzene;4-fluoro-2-methoxyperoxysulfanyl-1-methylbenzene;(4-hydroxyphenyl)-diphenylsulfanium;1-methoxyperoxysulfanyl-2-(trifluoromethyl)benzene;1-methoxyperoxysulfanyl-3-(trifluoromethyl)benzene;(4-methoxyphenyl)-diphenylsulfanium;1,2,3,4,5-pentafluoro-6-methoxyperoxysulfanylbenzene;tris(triphenylsulfanium)
CID 158223772
3-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate
CID 158365827
Bis(4-methylphenyl)-phenylsulfanium;diphenyl-(4-phenylsulfanylphenyl)sulfanium;diphenyl-(2,4,6-trimethylphenyl)sulfanium;bis((4-methoxyphenyl)-diphenylsulfanium);(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate;tris(trifluoromethanesulfonic acid);triphenylsulfanium;tris(4-methylphenyl)sulfanium
CID 158833506
(4-Tert-butylphenyl)-diphenylsulfanium;tetrakis((4-tert-butylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);1,1,1,4,4,4-hexafluorobutane-2-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(2,3,4,5,6-pentafluorobenzenesulfonate);phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluorooctane-1-sulfonate;1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;4,4,4-trifluorobutane-2-sulfonate;3,3,3-trifluoropropane-1-sulfonate
CID 159162125
1-(Benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene
CID 159217409
[4-(4-Diphenylsulfoniophenoxy)phenyl]-diphenylsulfanium;[4-(4-diphenylsulfoniophenyl)phenyl]-diphenylsulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);tetrakis(trifluoromethanesulfonate)
CID 159793138

Frequently Asked Questions

What is the IUPAC name of bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium?
The IUPAC name of bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium (CID 159886008) is bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium.
What is the SMILES notation for bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium?
The canonical SMILES for bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium is COc1ccc(SOO[O-])cc1.Cc1ccc(SOO[O-])cc1.Cc1ccc(SOO[O-])cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc([S+]2CCCC2)cc1.
What is the InChIKey of bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium?
The InChIKey is NUDKINOYDYJHMN-UHFFFAOYSA-J. The full InChI is InChI=1S/2C24H19S2.C18H14O3S.C18H13S.C10H13S.C7H8O4S.2C7H8O3S.2CHF3O3S/c2*1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-2-6-10(7-3-1)11-8-4-5-9-11;1-9-6-2-4-7(5-3-6)12-11-10-8;2*1-6-2-4-7(5-3-6)11-10-9-8;2*2-1(3,4)8(5,6)7/h2*1-19H;1-12H,(H2-,19,20,21);1-13H;1-3,6-7H,4-5,8-9H2;2-5,8H,1H3;2*2-5,8H,1H3;2*(H,5,6,7)/q2*+1;;2*+1;;;;;/p-4.
What are the key properties of bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium?
bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium has a molecular weight of 2308.86 g/mol, XLogP of 29.43, 25 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);1-methoxy-4-oxidoperoxysulfanylbenzene;bis(1-methyl-4-oxidoperoxysulfanylbenzene);5-phenyldibenzothiophen-5-ium;1-phenylthiolan-1-ium;bis(trifluoromethanesulfonate);tris(4-hydroxyphenyl)sulfanium is sourced from PubChem (CID 159886008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).