bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium

C108H105F9OS6+6 — CID 161498003

IUPACbis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.FC(F)(F)[S+](c1ccccc1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H26F3S.C21H21S.C19H17S.C18H15S.C16H16F3OS.C13H10F3S/c1-19(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;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h7-14H,1-6H3;4-15H,1-3H3;2-15H,1H3;1-15H;4-10H,1-3H3;1-10H/q6*+1
InChIKeyWGLUQWMOURUBAI-UHFFFAOYSA-N
MW1782.41 g/mol
LogP31.53
Rot. Bonds16

About bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium

bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium (PubChem CID 161498003) has the molecular formula C108H105F9OS6+6 and a molecular weight of 1782.41 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium
PubChem CID161498003
Molecular FormulaC108H105F9OS6+6
Molecular Weight1782.41 g/mol
Exact Mass1780.63
IUPAC Namebis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.FC(F)(F)[S+](c1ccccc1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H26F3S.C21H21S.C19H17S.C18H15S.C16H16F3OS.C13H10F3S/c1-19(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;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h7-14H,1-6H3;4-15H,1-3H3;2-15H,1H3;1-15H;4-10H,1-3H3;1-10H/q6*+1
InChIKeyWGLUQWMOURUBAI-UHFFFAOYSA-N
XLogP31.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001782.41
LogP ≤ 531.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium?
The IUPAC name of bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium (CID 161498003) is bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.FC(F)(F)[S+](c1ccccc1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium?
The InChIKey is WGLUQWMOURUBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3S.C21H21S.C19H17S.C18H15S.C16H16F3OS.C13H10F3S/c1-19(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;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h7-14H,1-6H3;4-15H,1-3H3;2-15H,1H3;1-15H;4-10H,1-3H3;1-10H/q6*+1.
What are the key properties of bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium?
bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium has a molecular weight of 1782.41 g/mol, XLogP of 31.53, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium is sourced from PubChem (CID 161498003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).