dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate

C43H49F3N2O4S4 — CID 161167860

IUPACdimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate
SMILESCS(=O)c1ccccc1.CSc1ccc(C)cc1.Cc1ccc([S+](C)C)cc1.Cc1ccncc1.O=S(=O)([O-])C(F)(F)F.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.C9H13S.C8H10S.C7H8OS.C6H7N.CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8-4-6-9(7-5-8)10(2)3;1-7-3-5-8(9-2)6-4-7;1-9(8)7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;2-1(3,4)8(5,6)7/h1-10,13H;4-7H,1-3H3;3-6H,1-2H3;2-6H,1H3;2-5H,1H3;(H,5,6,7)/q;+1;;;;/p-1
InChIKeyUQUFMFIDRIIYNL-UHFFFAOYSA-M
MW843.14 g/mol
LogP11.24
Rot. Bonds5

About dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate

dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate (PubChem CID 161167860) has the molecular formula C43H49F3N2O4S4 and a molecular weight of 843.14 g/mol. Its IUPAC name is dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate.

Molecular Properties

Compound Namedimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate
PubChem CID161167860
Molecular FormulaC43H49F3N2O4S4
Molecular Weight843.14 g/mol
Exact Mass842.25
IUPAC Namedimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate
SMILESCS(=O)c1ccccc1.CSc1ccc(C)cc1.Cc1ccc([S+](C)C)cc1.Cc1ccncc1.O=S(=O)([O-])C(F)(F)F.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.C9H13S.C8H10S.C7H8OS.C6H7N.CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8-4-6-9(7-5-8)10(2)3;1-7-3-5-8(9-2)6-4-7;1-9(8)7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;2-1(3,4)8(5,6)7/h1-10,13H;4-7H,1-3H3;3-6H,1-2H3;2-6H,1H3;2-5H,1H3;(H,5,6,7)/q;+1;;;;/p-1
InChIKeyUQUFMFIDRIIYNL-UHFFFAOYSA-M
XLogP11.24
TPSA99.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.14
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine
CID 164612353
N-[2-(2,5-difluorophenyl)-4-pyridinyl]-2-(4-methylsulfonylphenyl)pyridin-4-amine
CID 164628037
N-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine
CID 12049901
4-fluoro-N-{2-[(4-methylphenyl)sulfonyl]-2-(pyridin-3-yl)ethyl}benzenesulfonamide
CID 16461907
5-(benzenesulfonyl)-N-(2-pyridin-2-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430246
5-(phenylsulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430655
5-(benzenesulfonyl)-N-(2-pyridin-4-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430666
2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine
CID 66962494
4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine
CID 67488077
2-Methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine;methylsulfonylbenzene
CID 67744447
N-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-pyridinyl]methanesulfonamide
CID 68878253
N-[2-({4-[(E)-2-(4-fluorophenyl)vinyl]phenyl}sulfonyl)pyridin-3-yl]methane sulfonamide
CID 69241660

Frequently Asked Questions

What is the IUPAC name of dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate?
The IUPAC name of dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate (CID 161167860) is dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate.
What is the SMILES notation for dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate?
The canonical SMILES for dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate is CS(=O)c1ccccc1.CSc1ccc(C)cc1.Cc1ccc([S+](C)C)cc1.Cc1ccncc1.O=S(=O)([O-])C(F)(F)F.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate?
The InChIKey is UQUFMFIDRIIYNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N.C9H13S.C8H10S.C7H8OS.C6H7N.CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8-4-6-9(7-5-8)10(2)3;1-7-3-5-8(9-2)6-4-7;1-9(8)7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;2-1(3,4)8(5,6)7/h1-10,13H;4-7H,1-3H3;3-6H,1-2H3;2-6H,1H3;2-5H,1H3;(H,5,6,7)/q;+1;;;;/p-1.
What are the key properties of dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate?
dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate has a molecular weight of 843.14 g/mol, XLogP of 11.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate is sourced from PubChem (CID 161167860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).