(4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate

C34H26Cl6F3N3O5S2 — CID 157179763

IUPAC(4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate
SMILESCOc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H17OS.C14H9Cl6N3O.CHF3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-24-9-5-2-8(3-6-9)4-7-10-21-11(13(15,16)17)23-12(22-10)14(18,19)20;2-1(3,4)8(5,6)7/h2-15H,1H3;2-7H,1H3;(H,5,6,7)/q+1;;/p-1
InChIKeyAOKXLRFMSGAGJK-UHFFFAOYSA-M
MW890.44 g/mol
LogP10.55
Rot. Bonds7

About (4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate

(4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate (PubChem CID 157179763) has the molecular formula C34H26Cl6F3N3O5S2 and a molecular weight of 890.44 g/mol. Its IUPAC name is (4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate
PubChem CID157179763
Molecular FormulaC34H26Cl6F3N3O5S2
Molecular Weight890.44 g/mol
Exact Mass886.94
IUPAC Name(4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate
SMILESCOc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H17OS.C14H9Cl6N3O.CHF3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-24-9-5-2-8(3-6-9)4-7-10-21-11(13(15,16)17)23-12(22-10)14(18,19)20;2-1(3,4)8(5,6)7/h2-15H,1H3;2-7H,1H3;(H,5,6,7)/q+1;;/p-1
InChIKeyAOKXLRFMSGAGJK-UHFFFAOYSA-M
XLogP10.55
TPSA114.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.44
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
2-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 92855713
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
CID 87977007
CID 87977007
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium
CID 22023849
2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-methyl-6-(trichloromethyl)-1,3,5-triazine;2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methyl-6-(trichloromethyl)-1,3,5-triazine
CID 159143581
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172778932
(4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate
CID 161364484
2-[2-(4-ethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 162222354
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901802
(4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate
CID 158808979

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate?
The IUPAC name of (4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate (CID 157179763) is (4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate?
The canonical SMILES for (4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate is COc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate?
The InChIKey is AOKXLRFMSGAGJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17OS.C14H9Cl6N3O.CHF3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-24-9-5-2-8(3-6-9)4-7-10-21-11(13(15,16)17)23-12(22-10)14(18,19)20;2-1(3,4)8(5,6)7/h2-15H,1H3;2-7H,1H3;(H,5,6,7)/q+1;;/p-1.
What are the key properties of (4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate?
(4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate has a molecular weight of 890.44 g/mol, XLogP of 10.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate is sourced from PubChem (CID 157179763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).