bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one

C104H104F12O3S6+6 — CID 161299478

IUPACbis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1.CCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.C[S+](C)c1ccccc1.FC(F)(F)[S+](c1ccccc1)c1ccccc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C26H29OS.C21H26F3S.C20H12F3OS.C16H16F3OS.C13H10F3S.C8H11S/c1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)28;1-19(2,3)15-7-11-17(12-8-15)25(21(22,23)24)18-13-9-16(10-14-18)20(4,5)6;21-20(22,23)13-10-11-18-16(12-13)19(24)15-8-4-5-9-17(15)25(18)14-6-2-1-3-7-14;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-9(2)8-6-4-3-5-7-8/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;7-14H,1-6H3;1-12H;4-10H,1-3H3;1-10H;3-7H,1-2H3/q6*+1
InChIKeyVHKJSZZCZRTLRP-UHFFFAOYSA-N
MW1822.35 g/mol
LogP32.29
Rot. Bonds16

About bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one

bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one (PubChem CID 161299478) has the molecular formula C104H104F12O3S6+6 and a molecular weight of 1822.35 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
PubChem CID161299478
Molecular FormulaC104H104F12O3S6+6
Molecular Weight1822.35 g/mol
Exact Mass1820.61
IUPAC Namebis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1.CCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.C[S+](C)c1ccccc1.FC(F)(F)[S+](c1ccccc1)c1ccccc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C26H29OS.C21H26F3S.C20H12F3OS.C16H16F3OS.C13H10F3S.C8H11S/c1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)28;1-19(2,3)15-7-11-17(12-8-15)25(21(22,23)24)18-13-9-16(10-14-18)20(4,5)6;21-20(22,23)13-10-11-18-16(12-13)19(24)15-8-4-5-9-17(15)25(18)14-6-2-1-3-7-14;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-9(2)8-6-4-3-5-7-8/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;7-14H,1-6H3;1-12H;4-10H,1-3H3;1-10H;3-7H,1-2H3/q6*+1
InChIKeyVHKJSZZCZRTLRP-UHFFFAOYSA-N
XLogP32.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001822.35
LogP ≤ 532.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one with MolForge

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Related Compounds

(9-Oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 87537436
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157165917
5-[4-(2-Adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;1-(4-tert-butylphenyl)-2,3-dihydro-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157518008
4-(4-Butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;tris(4-cyclododecylphenyl)sulfanium
CID 157746197
5-[4-[2-(2-Adamantyloxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium;1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157943685
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158055082
5-[4-(2-Adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158065447
4-Dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;5-(4-methoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158287507
1-[4-(Cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium
CID 158313387
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158318423
Bis(3,4-dimethylphenyl)methanone;1-(3,4-dimethylphenoxy)-2,3-dimethylbenzene;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;1-[(3,4-dimethylphenyl)-difluoromethyl]-2,3-dimethylbenzene;4-[(3,4-dimethylphenyl)-difluoromethyl]-1,2-dimethylbenzene;1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbenzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene;1-(3,4-dimethylphenyl)sulfanyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfanyl-1,2-dimethylbenzene;1,2,4,5-tetramethyl-3,6-diphenylbenzene
CID 158330322
benzene;bis(3,4-dimethylphenyl)-dimethyl-lambda4-sulfane;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfanyl-1,2-dimethylbenzene;diphenylmethanone;ethane;2,3,6,7,9-pentamethyl-9-(trifluoromethyl)xanthene;2-phenylpropan-2-ylbenzene;2,3,6,7-tetramethyl-9H-xanthene
CID 158598339

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?
The IUPAC name of bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one (CID 161299478) is bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one.
What is the SMILES notation for bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?
The canonical SMILES for bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1.CCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.C[S+](C)c1ccccc1.FC(F)(F)[S+](c1ccccc1)c1ccccc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?
The InChIKey is VHKJSZZCZRTLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29OS.C21H26F3S.C20H12F3OS.C16H16F3OS.C13H10F3S.C8H11S/c1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)28;1-19(2,3)15-7-11-17(12-8-15)25(21(22,23)24)18-13-9-16(10-14-18)20(4,5)6;21-20(22,23)13-10-11-18-16(12-13)19(24)15-8-4-5-9-17(15)25(18)14-6-2-1-3-7-14;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-9(2)8-6-4-3-5-7-8/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;7-14H,1-6H3;1-12H;4-10H,1-3H3;1-10H;3-7H,1-2H3/q6*+1.
What are the key properties of bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?
bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one has a molecular weight of 1822.35 g/mol, XLogP of 32.29, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one is sourced from PubChem (CID 161299478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).