2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid

C8H5F4NO4S — CID 58727995

IUPAC2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C8H5F4NO4S/c9-6-3-4(1-2-5(6)7(14)15)13-18(16,17)8(10,11)12/h1-3,13H,(H,14,15)
InChIKeySVJYRPSOAPHJSS-UHFFFAOYSA-N
MW287.19 g/mol
LogP1.79
Rot. Bonds3

About 2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid

2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid (PubChem CID 58727995) has the molecular formula C8H5F4NO4S and a molecular weight of 287.19 g/mol. Its IUPAC name is 2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid
PubChem CID58727995
Molecular FormulaC8H5F4NO4S
Molecular Weight287.19 g/mol
Exact Mass286.99
IUPAC Name2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C8H5F4NO4S/c9-6-3-4(1-2-5(6)7(14)15)13-18(16,17)8(10,11)12/h1-3,13H,(H,14,15)
InChIKeySVJYRPSOAPHJSS-UHFFFAOYSA-N
XLogP1.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-(sulfamoylamino)benzoic acid
CID 107793195
2-fluoro-4-(hydroxyamino)benzoic acid
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4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
2-oxo-6-[4-(trifluoromethylsulfonylamino)phenyl]-1H-pyridine-3-carboxylic acid
CID 20552279
2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
CID 115485540
2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)benzoic acid
CID 103847505
2-fluoro-4-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114002122
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid
CID 103847489
2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid
CID 146583768
2-fluoro-4-[(5-methoxy-2-methylphenyl)sulfonylamino]benzoic acid
CID 166229174
N-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
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2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid
CID 115485507

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid (CID 58727995) is 2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid is O=C(O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid?
The InChIKey is SVJYRPSOAPHJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO4S/c9-6-3-4(1-2-5(6)7(14)15)13-18(16,17)8(10,11)12/h1-3,13H,(H,14,15).
What are the key properties of 2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid?
2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid has a molecular weight of 287.19 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid is sourced from PubChem (CID 58727995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).