[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium

C116H87F15O17S4 — CID 165057476

IUPAC[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.FC(F)(F)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1.FC(F)(F)c1ccccc1[S+](c1ccccc1)c1ccccc1C(F)(F)F.Fc1cc(F)cc([S+](c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)c1.O=C(O)c1c([O-])cccc1O.O=C(O)c1c([O-])cccc1O.O=C(O)c1c([O-])cccc1O.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C31H33O2S.C20H13F6S.C19H12F3S.C18H9F6S.3C7H6O4.C7H6O3/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;21-19(22,23)15-10-4-6-12-17(15)27(14-8-2-1-3-9-14)18-13-7-5-11-16(18)20(24,25)26;20-19(21,22)13-6-5-7-14(12-13)23-17-10-3-1-8-15(17)16-9-2-4-11-18(16)23;19-10-1-11(20)5-16(4-10)25(17-6-12(21)2-13(22)7-17)18-8-14(23)3-15(24)9-18;3*8-4-2-1-3-5(9)6(4)7(10)11;8-6-4-2-1-3-5(6)7(9)10/h3-14,23-25H,15-20H2,1-2H3;1-13H;1-12H;1-9H;3*1-3,8-9H,(H,10,11);1-4,8H,(H,9,10)/q4*+1;;;;/p-4
InChIKeyQQSKKVQJYNXWFG-UHFFFAOYSA-J
MW2166.19 g/mol
LogP27.66
Rot. Bonds16

About [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium

[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium (PubChem CID 165057476) has the molecular formula C116H87F15O17S4 and a molecular weight of 2166.19 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium
PubChem CID165057476
Molecular FormulaC116H87F15O17S4
Molecular Weight2166.19 g/mol
Exact Mass2164.46
IUPAC Name[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.FC(F)(F)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1.FC(F)(F)c1ccccc1[S+](c1ccccc1)c1ccccc1C(F)(F)F.Fc1cc(F)cc([S+](c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)c1.O=C(O)c1c([O-])cccc1O.O=C(O)c1c([O-])cccc1O.O=C(O)c1c([O-])cccc1O.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C31H33O2S.C20H13F6S.C19H12F3S.C18H9F6S.3C7H6O4.C7H6O3/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;21-19(22,23)15-10-4-6-12-17(15)27(14-8-2-1-3-9-14)18-13-7-5-11-16(18)20(24,25)26;20-19(21,22)13-6-5-7-14(12-13)23-17-10-3-1-8-15(17)16-9-2-4-11-18(16)23;19-10-1-11(20)5-16(4-10)25(17-6-12(21)2-13(22)7-17)18-8-14(23)3-15(24)9-18;3*8-4-2-1-3-5(9)6(4)7(10)11;8-6-4-2-1-3-5(6)7(9)10/h3-14,23-25H,15-20H2,1-2H3;1-13H;1-12H;1-9H;3*1-3,8-9H,(H,10,11);1-4,8H,(H,9,10)/q4*+1;;;;/p-4
InChIKeyQQSKKVQJYNXWFG-UHFFFAOYSA-J
XLogP27.66
TPSA328.43 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002166.19
LogP ≤ 527.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,6-Ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate
CID 89023117
[2,6-Ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate
CID 89023118
[2,6-Ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate
CID 91156523
CID 160830514
CID 160830514
Tert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene
CID 164960854
[4-(2,4-Difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium;[4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 167598982
4-(1-Adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium)
CID 167638628
[2-[2,6-Ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]carbonylphenyl] 2-methylbenzoate
CID 59487899
[4-[4-(4-Acetyloxybenzoyl)-2-fluorophenyl]sulfanylphenyl]-bis(4-hydroxyphenyl)sulfanium;[4-(4-benzoyl-2-fluorophenyl)sulfanylphenyl]-bis[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfanium;bis(4-fluorophenyl)-[4-[4-(4-hydroxybenzoyl)-2-methylphenyl]sulfanylphenyl]sulfanium;[4-[4-(2,4-dihydroxybenzoyl)-2-fluorophenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;[4-[4-[4-(2,3-dihydroxypropoxy)benzoyl]-2-fluorophenyl]sulfanylphenyl]-bis(3,4,5-trifluorophenyl)sulfanium;[4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(3,4,5-trifluorophenyl)sulfanium
CID 157069595
[4-(Adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium
CID 158085403
Tetrakis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);2-carboxy-3-hydroxy-5-methylphenolate;2-carboxy-3-hydroxyphenolate;2-carboxy-4-hydroxyphenolate;2-carboxy-5-hydroxyphenolate
CID 158576060
2-Acetyloxybenzoic acid;[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 2-acetyloxybenzoate;2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]phenol
CID 159364260

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium?
The IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium (CID 165057476) is [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium.
What is the SMILES notation for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium?
The canonical SMILES for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.FC(F)(F)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1.FC(F)(F)c1ccccc1[S+](c1ccccc1)c1ccccc1C(F)(F)F.Fc1cc(F)cc([S+](c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)c1.O=C(O)c1c([O-])cccc1O.O=C(O)c1c([O-])cccc1O.O=C(O)c1c([O-])cccc1O.O=C(O)c1ccccc1[O-].
What is the InChIKey of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium?
The InChIKey is QQSKKVQJYNXWFG-UHFFFAOYSA-J. The full InChI is InChI=1S/C31H33O2S.C20H13F6S.C19H12F3S.C18H9F6S.3C7H6O4.C7H6O3/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;21-19(22,23)15-10-4-6-12-17(15)27(14-8-2-1-3-9-14)18-13-7-5-11-16(18)20(24,25)26;20-19(21,22)13-6-5-7-14(12-13)23-17-10-3-1-8-15(17)16-9-2-4-11-18(16)23;19-10-1-11(20)5-16(4-10)25(17-6-12(21)2-13(22)7-17)18-8-14(23)3-15(24)9-18;3*8-4-2-1-3-5(9)6(4)7(10)11;8-6-4-2-1-3-5(6)7(9)10/h3-14,23-25H,15-20H2,1-2H3;1-13H;1-12H;1-9H;3*1-3,8-9H,(H,10,11);1-4,8H,(H,9,10)/q4*+1;;;;/p-4.
What are the key properties of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium?
[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium has a molecular weight of 2166.19 g/mol, XLogP of 27.66, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;tris(2-carboxy-3-hydroxyphenolate);2-carboxyphenolate;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;tris(3,5-difluorophenyl)sulfanium is sourced from PubChem (CID 165057476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).