bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium

C104H116F6O18S6 — CID 163736279

IUPACbis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)SOO[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H31S.C22H23S.C18H15S.2C13H18F2O6S.C12H14F2O6S/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;13-12(14,21-20-19-17)10(16)18-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h7-19H,1-6H3;4-17H,1-3H3;1-15H;2*8-9,17-18H,1-7H2;6-8,17H,1-5H2/q3*+1;;;/p-3
InChIKeyLDWMJPDQUDAQDQ-UHFFFAOYSA-K
MW1960.44 g/mol
LogP22.03
Rot. Bonds26

About bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium

bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium (PubChem CID 163736279) has the molecular formula C104H116F6O18S6 and a molecular weight of 1960.44 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
PubChem CID163736279
Molecular FormulaC104H116F6O18S6
Molecular Weight1960.44 g/mol
Exact Mass1958.64
IUPAC Namebis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)SOO[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H31S.C22H23S.C18H15S.2C13H18F2O6S.C12H14F2O6S/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;13-12(14,21-20-19-17)10(16)18-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h7-19H,1-6H3;4-17H,1-3H3;1-15H;2*8-9,17-18H,1-7H2;6-8,17H,1-5H2/q3*+1;;;/p-3
InChIKeyLDWMJPDQUDAQDQ-UHFFFAOYSA-K
XLogP22.03
TPSA260.99 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001960.44
LogP ≤ 522.03
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium with MolForge

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Related Compounds

1-adamantylmethyl 2,2-difluoropropanoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl) 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris(triphenylsulfanium);bis(tris(4-methylphenyl)sulfanium)
CID 159720488
1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 157198823
2-[[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)
CID 160810744
bis([4-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;bis([4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);tris((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 159762765
bis([4-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);ethane;(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;bis([4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);tris((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 158580997
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium
CID 161317939
dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate)
CID 159264909
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium
CID 167595026
1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate
CID 158916411
1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium)
CID 158013971
disodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 160708754
tert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium)
CID 160507893

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium?
The IUPAC name of bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium (CID 163736279) is bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)SOO[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium?
The InChIKey is LDWMJPDQUDAQDQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H31S.C22H23S.C18H15S.2C13H18F2O6S.C12H14F2O6S/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;13-12(14,21-20-19-17)10(16)18-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h7-19H,1-6H3;4-17H,1-3H3;1-15H;2*8-9,17-18H,1-7H2;6-8,17H,1-5H2/q3*+1;;;/p-3.
What are the key properties of bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium?
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium has a molecular weight of 1960.44 g/mol, XLogP of 22.03, 26 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium is sourced from PubChem (CID 163736279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).