5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium

C116H100F30O24S19 — CID 158767459

IUPAC5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium
SMILESCOc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.COc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.CSc1ccc([S+](c2ccc(SC)cc2)c2ccc(SC)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1cccc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H21O3S.C21H21S4.C21H21S.C19H15OS2.C19H17S.5C3HF6O4S2/c2*1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;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;1-20-14-10-12-15(13-11-14)22-18-8-4-2-6-16(18)21-17-7-3-5-9-19(17)22;1-16-9-8-14-19(15-16)20(17-10-4-2-5-11-17)18-12-6-3-7-13-18;5*4-2(5,6)14(10,11)1-15(12,13)3(7,8)9/h2*4-15H,1-3H3;4-15H,1-3H3;2-13H,1H3;2-15H,1H3;5*1H/q5*+1;5*-1
InChIKeyIPLBKCJZIWRSAT-UHFFFAOYSA-N
MW3057.26 g/mol
LogP32.68
Rot. Bonds30

About 5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium

5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium (PubChem CID 158767459) has the molecular formula C116H100F30O24S19 and a molecular weight of 3057.26 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium.

Molecular Properties

Compound Name5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium
PubChem CID158767459
Molecular FormulaC116H100F30O24S19
Molecular Weight3057.26 g/mol
Exact Mass3054.08
IUPAC Name5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium
SMILESCOc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.COc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.CSc1ccc([S+](c2ccc(SC)cc2)c2ccc(SC)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1cccc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H21O3S.C21H21S4.C21H21S.C19H15OS2.C19H17S.5C3HF6O4S2/c2*1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;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;1-20-14-10-12-15(13-11-14)22-18-8-4-2-6-16(18)21-17-7-3-5-9-19(17)22;1-16-9-8-14-19(15-16)20(17-10-4-2-5-11-17)18-12-6-3-7-13-18;5*4-2(5,6)14(10,11)1-15(12,13)3(7,8)9/h2*4-15H,1-3H3;4-15H,1-3H3;2-13H,1H3;2-15H,1H3;5*1H/q5*+1;5*-1
InChIKeyIPLBKCJZIWRSAT-UHFFFAOYSA-N
XLogP32.68
TPSA378.32 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003057.26
LogP ≤ 532.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium with MolForge

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Related Compounds

bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium
CID 159907768
[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;(4-thianthren-5-ium-5-ylphenyl) 2,2-dimethylbutanoate;(4-thianthren-5-ium-5-ylphenyl) 2-methylbutanoate
CID 159886243
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172778932
(4-benzoylphenyl)-(4-methoxyphenyl)-(4-phenylsulfanylphenyl)sulfanium;(4-benzoylphenyl)-(4-methylphenyl)-(4-phenylsulfanylphenyl)sulfanium;(4-benzoylphenyl)-(4-phenylsulfanylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-methoxyphenyl)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;tetrahexafluorophosphate
CID 162126913
(4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate
CID 158808979
bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);tetrakis((4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium);(4-methoxyphenyl)-diphenylsulfanium;pentafluoro-λ5-stibane;(2,3,4,5,6-pentafluorophenyl)boranuide;bis(trifluoromethanesulfonate);fluoride;trihexafluorophosphate
CID 158697033
trifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium
CID 87780086
(3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium
CID 165011553
bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
CID 159121230
(4-chlorophenyl)-(4-methoxyphenyl)-(4-methylphenyl)sulfanium
CID 143927079

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium?
The IUPAC name of 5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium (CID 158767459) is 5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium.
What is the SMILES notation for 5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium?
The canonical SMILES for 5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium is COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.COc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.CSc1ccc([S+](c2ccc(SC)cc2)c2ccc(SC)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1cccc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium?
The InChIKey is IPLBKCJZIWRSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O3S.C21H21S4.C21H21S.C19H15OS2.C19H17S.5C3HF6O4S2/c2*1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;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;1-20-14-10-12-15(13-11-14)22-18-8-4-2-6-16(18)21-17-7-3-5-9-19(17)22;1-16-9-8-14-19(15-16)20(17-10-4-2-5-11-17)18-12-6-3-7-13-18;5*4-2(5,6)14(10,11)1-15(12,13)3(7,8)9/h2*4-15H,1-3H3;4-15H,1-3H3;2-13H,1H3;2-15H,1H3;5*1H/q5*+1;5*-1.
What are the key properties of 5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium?
5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium has a molecular weight of 3057.26 g/mol, XLogP of 32.68, 30 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)thianthren-5-ium;(3-methylphenyl)-diphenylsulfanium;pentakis(trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane);tris(4-methoxyphenyl)sulfanium;tris(4-methylphenyl)sulfanium;tris(4-methylsulfanylphenyl)sulfanium is sourced from PubChem (CID 158767459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).