(2-carbamoylphenyl) trifluoromethanesulfonate

C8H6F3NO4S — CID 87552517

IUPAC(2-carbamoylphenyl) trifluoromethanesulfonate
SMILESNC(=O)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H6F3NO4S/c9-8(10,11)17(14,15)16-6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13)
InChIKeyMFLKCGBMFVABFW-UHFFFAOYSA-N
MW269.20 g/mol
LogP1.01
Rot. Bonds3

About (2-carbamoylphenyl) trifluoromethanesulfonate

(2-carbamoylphenyl) trifluoromethanesulfonate (PubChem CID 87552517) has the molecular formula C8H6F3NO4S and a molecular weight of 269.20 g/mol. Its IUPAC name is (2-carbamoylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-carbamoylphenyl) trifluoromethanesulfonate
PubChem CID87552517
Molecular FormulaC8H6F3NO4S
Molecular Weight269.20 g/mol
Exact Mass269.00
IUPAC Name(2-carbamoylphenyl) trifluoromethanesulfonate
SMILESNC(=O)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H6F3NO4S/c9-8(10,11)17(14,15)16-6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13)
InChIKeyMFLKCGBMFVABFW-UHFFFAOYSA-N
XLogP1.01
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2-carbamoylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-carbamoylphenyl) trifluoromethanesulfonate (CID 87552517) is (2-carbamoylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-carbamoylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-carbamoylphenyl) trifluoromethanesulfonate is NC(=O)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-carbamoylphenyl) trifluoromethanesulfonate?
The InChIKey is MFLKCGBMFVABFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO4S/c9-8(10,11)17(14,15)16-6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13).
What are the key properties of (2-carbamoylphenyl) trifluoromethanesulfonate?
(2-carbamoylphenyl) trifluoromethanesulfonate has a molecular weight of 269.20 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 87552517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).