3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate

C20H17BrF3NO3S2 — CID 23345721

IUPAC3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate
SMILESCSc1c(-c2ccccc2)c[n+](C)cc1-c1cccc(Br)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H17BrNS.CHF3O3S/c1-21-12-17(14-7-4-3-5-8-14)19(22-2)18(13-21)15-9-6-10-16(20)11-15;2-1(3,4)8(5,6)7/h3-13H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyKOHWSMWFHPUIIJ-UHFFFAOYSA-M
MW520.39 g/mol
LogP5.38
Rot. Bonds3

About 3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate

3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 23345721) has the molecular formula C20H17BrF3NO3S2 and a molecular weight of 520.39 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID23345721
Molecular FormulaC20H17BrF3NO3S2
Molecular Weight520.39 g/mol
Exact Mass518.98
IUPAC Name3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate
SMILESCSc1c(-c2ccccc2)c[n+](C)cc1-c1cccc(Br)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H17BrNS.CHF3O3S/c1-21-12-17(14-7-4-3-5-8-14)19(22-2)18(13-21)15-9-6-10-16(20)11-15;2-1(3,4)8(5,6)7/h3-13H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyKOHWSMWFHPUIIJ-UHFFFAOYSA-M
XLogP5.38
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.39
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate (CID 23345721) is 3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate is CSc1c(-c2ccccc2)c[n+](C)cc1-c1cccc(Br)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is KOHWSMWFHPUIIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17BrNS.CHF3O3S/c1-21-12-17(14-7-4-3-5-8-14)19(22-2)18(13-21)15-9-6-10-16(20)11-15;2-1(3,4)8(5,6)7/h3-13H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate?
3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 520.39 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 23345721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).