methyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium;trifluoromethanesulfonate

C19H23F3O3S2 — CID 131740991

IUPACmethyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium;trifluoromethanesulfonate
SMILESCc1ccc([S+](C)c2cc(C)c(C)c(C)c2C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H23S.CHF3O3S/c1-12-7-9-17(10-8-12)19(6)18-11-13(2)14(3)15(4)16(18)5;2-1(3,4)8(5,6)7/h7-11H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyRMDYOCKNMWOFRB-UHFFFAOYSA-M
MW420.52 g/mol
LogP4.95
Rot. Bonds2

About methyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium;trifluoromethanesulfonate

methyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium;trifluoromethanesulfonate (PubChem CID 131740991) has the molecular formula C19H23F3O3S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is methyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium;trifluoromethanesulfonate
PubChem CID131740991
Molecular FormulaC19H23F3O3S2
Molecular Weight420.52 g/mol
Exact Mass420.10
IUPAC Namemethyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium;trifluoromethanesulfonate
SMILESCc1ccc([S+](C)c2cc(C)c(C)c(C)c2C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H23S.CHF3O3S/c1-12-7-9-17(10-8-12)19(6)18-11-13(2)14(3)15(4)16(18)5;2-1(3,4)8(5,6)7/h7-11H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyRMDYOCKNMWOFRB-UHFFFAOYSA-M
XLogP4.95
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate
CID 159165480
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate
CID 155291514
(4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate
CID 87629763
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 159160631
1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium
CID 157104592
1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonate
CID 2724575
methyl-bis[4-(4-methylphenyl)phenyl]sulfanium
CID 88553212
benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate
CID 87126496
(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 87583026

Frequently Asked Questions

What is the IUPAC name of methyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of methyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium;trifluoromethanesulfonate (CID 131740991) is methyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for methyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for methyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium;trifluoromethanesulfonate is Cc1ccc([S+](C)c2cc(C)c(C)c(C)c2C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is RMDYOCKNMWOFRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23S.CHF3O3S/c1-12-7-9-17(10-8-12)19(6)18-11-13(2)14(3)15(4)16(18)5;2-1(3,4)8(5,6)7/h7-11H,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of methyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium;trifluoromethanesulfonate?
methyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 420.52 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 131740991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).