(4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide

C19H21F3N2O6S — CID 159597082

IUPAC(4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide
SMILESCc1cc(C(N)=O)cc(C)c1O.Cc1cc(C(N)=O)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO4S.C9H11NO2/c1-5-3-7(9(14)15)4-6(2)8(5)18-19(16,17)10(11,12)13;1-5-3-7(9(10)12)4-6(2)8(5)11/h3-4H,1-2H3,(H2,14,15);3-4,11H,1-2H3,(H2,10,12)
InChIKeyMKZJLFPSPYDRRA-UHFFFAOYSA-N
MW462.45 g/mol
LogP2.74
Rot. Bonds4

About (4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide

(4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide (PubChem CID 159597082) has the molecular formula C19H21F3N2O6S and a molecular weight of 462.45 g/mol. Its IUPAC name is (4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide.

Molecular Properties

Compound Name(4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide
PubChem CID159597082
Molecular FormulaC19H21F3N2O6S
Molecular Weight462.45 g/mol
Exact Mass462.11
IUPAC Name(4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide
SMILESCc1cc(C(N)=O)cc(C)c1O.Cc1cc(C(N)=O)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO4S.C9H11NO2/c1-5-3-7(9(14)15)4-6(2)8(5)18-19(16,17)10(11,12)13;1-5-3-7(9(10)12)4-6(2)8(5)11/h3-4H,1-2H3,(H2,14,15);3-4,11H,1-2H3,(H2,10,12)
InChIKeyMKZJLFPSPYDRRA-UHFFFAOYSA-N
XLogP2.74
TPSA149.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide?
The IUPAC name of (4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide (CID 159597082) is (4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide.
What is the SMILES notation for (4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide?
The canonical SMILES for (4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide is Cc1cc(C(N)=O)cc(C)c1O.Cc1cc(C(N)=O)cc(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide?
The InChIKey is MKZJLFPSPYDRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4S.C9H11NO2/c1-5-3-7(9(14)15)4-6(2)8(5)18-19(16,17)10(11,12)13;1-5-3-7(9(10)12)4-6(2)8(5)11/h3-4H,1-2H3,(H2,14,15);3-4,11H,1-2H3,(H2,10,12).
What are the key properties of (4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide?
(4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide has a molecular weight of 462.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide is sourced from PubChem (CID 159597082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).