1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate

C21H19F3INO3S2 — CID 88786457

IUPAC1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate
SMILESCS(=O)(=O)[O-].CSc1c(-c2ccccc2)c[n+](CI)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3INS.CH4O3S/c1-26-19-17(14-6-3-2-4-7-14)11-25(13-24)12-18(19)15-8-5-9-16(10-15)20(21,22)23;1-5(2,3)4/h2-12H,13H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyAVITWYXTADDHDW-UHFFFAOYSA-M
MW581.42 g/mol
LogP5.60
Rot. Bonds4

About 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate

1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate (PubChem CID 88786457) has the molecular formula C21H19F3INO3S2 and a molecular weight of 581.42 g/mol. Its IUPAC name is 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate.

Molecular Properties

Compound Name1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate
PubChem CID88786457
Molecular FormulaC21H19F3INO3S2
Molecular Weight581.42 g/mol
Exact Mass580.98
IUPAC Name1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate
SMILESCS(=O)(=O)[O-].CSc1c(-c2ccccc2)c[n+](CI)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3INS.CH4O3S/c1-26-19-17(14-6-3-2-4-7-14)11-25(13-24)12-18(19)15-8-5-9-16(10-15)20(21,22)23;1-5(2,3)4/h2-12H,13H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyAVITWYXTADDHDW-UHFFFAOYSA-M
XLogP5.60
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.42
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium
CID 88786458
3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate
CID 23345721
4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium
CID 23345832
3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]thiophene
CID 22745850
1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 46311910
2-[2-[3-(trifluoromethyl)phenyl]phenyl]ethanol
CID 122476365
sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate
CID 46741398
4-phenyl-5-[3-(trifluoromethyl)phenyl]sulfonylthiadiazole
CID 3720994
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-imidazole
CID 142636183
5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenol
CID 134627752
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
2-ethyl-1-phenyl-4-(trifluoromethyl)benzene
CID 19702469

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate?
The IUPAC name of 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate (CID 88786457) is 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate.
What is the SMILES notation for 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate?
The canonical SMILES for 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate is CS(=O)(=O)[O-].CSc1c(-c2ccccc2)c[n+](CI)cc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate?
The InChIKey is AVITWYXTADDHDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16F3INS.CH4O3S/c1-26-19-17(14-6-3-2-4-7-14)11-25(13-24)12-18(19)15-8-5-9-16(10-15)20(21,22)23;1-5(2,3)4/h2-12H,13H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate?
1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate has a molecular weight of 581.42 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate is sourced from PubChem (CID 88786457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).