(2,3-dicarbamoylphenyl) trifluoromethanesulfonate

C9H7F3N2O5S — CID 154454631

IUPAC(2,3-dicarbamoylphenyl) trifluoromethanesulfonate
SMILESNC(=O)c1cccc(OS(=O)(=O)C(F)(F)F)c1C(N)=O
InChIInChI=1S/C9H7F3N2O5S/c10-9(11,12)20(17,18)19-5-3-1-2-4(7(13)15)6(5)8(14)16/h1-3H,(H2,13,15)(H2,14,16)
InChIKeyOAAMRTJOXUDGEL-UHFFFAOYSA-N
MW312.23 g/mol
LogP0.11
Rot. Bonds4

About (2,3-dicarbamoylphenyl) trifluoromethanesulfonate

(2,3-dicarbamoylphenyl) trifluoromethanesulfonate (PubChem CID 154454631) has the molecular formula C9H7F3N2O5S and a molecular weight of 312.23 g/mol. Its IUPAC name is (2,3-dicarbamoylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,3-dicarbamoylphenyl) trifluoromethanesulfonate
PubChem CID154454631
Molecular FormulaC9H7F3N2O5S
Molecular Weight312.23 g/mol
Exact Mass312.00
IUPAC Name(2,3-dicarbamoylphenyl) trifluoromethanesulfonate
SMILESNC(=O)c1cccc(OS(=O)(=O)C(F)(F)F)c1C(N)=O
InChIInChI=1S/C9H7F3N2O5S/c10-9(11,12)20(17,18)19-5-3-1-2-4(7(13)15)6(5)8(14)16/h1-3H,(H2,13,15)(H2,14,16)
InChIKeyOAAMRTJOXUDGEL-UHFFFAOYSA-N
XLogP0.11
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
(2-amino-3-methylphenyl) trifluoromethanesulfonate
CID 91659005
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
(3-hydroxy-2-iodophenyl) trifluoromethanesulfonate
CID 86221831
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
CID 627940
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
[3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate
CID 12023203
2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid
CID 87517449
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
2-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 69456154

Frequently Asked Questions

What is the IUPAC name of (2,3-dicarbamoylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2,3-dicarbamoylphenyl) trifluoromethanesulfonate (CID 154454631) is (2,3-dicarbamoylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,3-dicarbamoylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2,3-dicarbamoylphenyl) trifluoromethanesulfonate is NC(=O)c1cccc(OS(=O)(=O)C(F)(F)F)c1C(N)=O.
What is the InChIKey of (2,3-dicarbamoylphenyl) trifluoromethanesulfonate?
The InChIKey is OAAMRTJOXUDGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O5S/c10-9(11,12)20(17,18)19-5-3-1-2-4(7(13)15)6(5)8(14)16/h1-3H,(H2,13,15)(H2,14,16).
What are the key properties of (2,3-dicarbamoylphenyl) trifluoromethanesulfonate?
(2,3-dicarbamoylphenyl) trifluoromethanesulfonate has a molecular weight of 312.23 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dicarbamoylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 154454631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).