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-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium

C118H141F9O3S8+8 — CID 163815075

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-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1.CCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.CCCC[S+](CCCC)CCCC.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.C[S+](C)C.C[S+](C)c1ccccc1.FC(F)(F)[S+](c1ccccc1)c1ccccc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12
InChIInChI=1S/C26H29OS.C21H26F3S.C19H13OS.C16H16F3OS.C13H10F3S.C12H27S.C8H11S.C3H9S/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;20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;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;1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2)8-6-4-3-5-7-8;1-4(2)3/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;7-14H,1-6H3;1-13H;4-10H,1-3H3;1-10H;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q8*+1
InChIKeyNQPLVIOSKIWEEW-UHFFFAOYSA-N
MW2034.94 g/mol
LogP35.77
Rot. Bonds25

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-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium

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-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium (PubChem CID 163815075) has the molecular formula C118H141F9O3S8+8 and a molecular weight of 2034.94 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-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium.

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-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium
PubChem CID163815075
Molecular FormulaC118H141F9O3S8+8
Molecular Weight2034.94 g/mol
Exact Mass2032.85
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-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1.CCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.CCCC[S+](CCCC)CCCC.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.C[S+](C)C.C[S+](C)c1ccccc1.FC(F)(F)[S+](c1ccccc1)c1ccccc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12
InChIInChI=1S/C26H29OS.C21H26F3S.C19H13OS.C16H16F3OS.C13H10F3S.C12H27S.C8H11S.C3H9S/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;20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;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;1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2)8-6-4-3-5-7-8;1-4(2)3/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;7-14H,1-6H3;1-13H;4-10H,1-3H3;1-10H;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q8*+1
InChIKeyNQPLVIOSKIWEEW-UHFFFAOYSA-N
XLogP35.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002034.94
LogP ≤ 535.77
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'}

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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-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium?
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-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium (CID 163815075) 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-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium.
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-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium?
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-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1.CCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.CCCC[S+](CCCC)CCCC.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.C[S+](C)C.C[S+](C)c1ccccc1.FC(F)(F)[S+](c1ccccc1)c1ccccc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12.
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-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium?
The InChIKey is NQPLVIOSKIWEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29OS.C21H26F3S.C19H13OS.C16H16F3OS.C13H10F3S.C12H27S.C8H11S.C3H9S/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;20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;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;1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2)8-6-4-3-5-7-8;1-4(2)3/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;7-14H,1-6H3;1-13H;4-10H,1-3H3;1-10H;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q8*+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-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium?
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-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium has a molecular weight of 2034.94 g/mol, XLogP of 35.77, 25 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-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium is sourced from PubChem (CID 163815075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).