[3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate

C15H11F3INO4S — CID 12023203

IUPAC[3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate
SMILESCN(C(=O)c1c(I)cccc1OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H11F3INO4S/c1-20(10-6-3-2-4-7-10)14(21)13-11(19)8-5-9-12(13)24-25(22,23)15(16,17)18/h2-9H,1H3
InChIKeyCOEUJTVGUVZWCK-UHFFFAOYSA-N
MW485.22 g/mol
LogP3.80
Rot. Bonds4

About [3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate

[3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate (PubChem CID 12023203) has the molecular formula C15H11F3INO4S and a molecular weight of 485.22 g/mol. Its IUPAC name is [3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate
PubChem CID12023203
Molecular FormulaC15H11F3INO4S
Molecular Weight485.22 g/mol
Exact Mass484.94
IUPAC Name[3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate
SMILESCN(C(=O)c1c(I)cccc1OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H11F3INO4S/c1-20(10-6-3-2-4-7-10)14(21)13-11(19)8-5-9-12(13)24-25(22,23)15(16,17)18/h2-9H,1H3
InChIKeyCOEUJTVGUVZWCK-UHFFFAOYSA-N
XLogP3.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.22
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-N-methyl-N-phenylbenzamide
CID 4694325
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
(3-hydroxy-2-iodophenyl) trifluoromethanesulfonate
CID 86221831
(2,3-dicarbamoylphenyl) trifluoromethanesulfonate
CID 154454631
[2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate
CID 134851775
(2-methylsulfanylphenyl) trifluoromethanesulfonate
CID 71444001
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
2,6-dimethoxy-N-methyl-N-[4-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 113094497
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593

Frequently Asked Questions

What is the IUPAC name of [3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate (CID 12023203) is [3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate is CN(C(=O)c1c(I)cccc1OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is COEUJTVGUVZWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3INO4S/c1-20(10-6-3-2-4-7-10)14(21)13-11(19)8-5-9-12(13)24-25(22,23)15(16,17)18/h2-9H,1H3.
What are the key properties of [3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate?
[3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 485.22 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 12023203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).