4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid

C8H5F4NO4S — CID 22101420

IUPAC4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)c(C(F)(F)F)cc1F
InChIInChI=1S/C8H5F4NO4S/c9-5-2-4(8(10,11)12)3(7(14)15)1-6(5)18(13,16)17/h1-2H,(H,14,15)(H2,13,16,17)
InChIKeyDKNSITABLAAITO-UHFFFAOYSA-N
MW287.19 g/mol
LogP1.19
Rot. Bonds2

About 4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid

4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid (PubChem CID 22101420) has the molecular formula C8H5F4NO4S and a molecular weight of 287.19 g/mol. Its IUPAC name is 4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid
PubChem CID22101420
Molecular FormulaC8H5F4NO4S
Molecular Weight287.19 g/mol
Exact Mass286.99
IUPAC Name4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)c(C(F)(F)F)cc1F
InChIInChI=1S/C8H5F4NO4S/c9-5-2-4(8(10,11)12)3(7(14)15)1-6(5)18(13,16)17/h1-2H,(H,14,15)(H2,13,16,17)
InChIKeyDKNSITABLAAITO-UHFFFAOYSA-N
XLogP1.19
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid (CID 22101420) is 4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid is NS(=O)(=O)c1cc(C(=O)O)c(C(F)(F)F)cc1F.
What is the InChIKey of 4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid?
The InChIKey is DKNSITABLAAITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO4S/c9-5-2-4(8(10,11)12)3(7(14)15)1-6(5)18(13,16)17/h1-2H,(H,14,15)(H2,13,16,17).
What are the key properties of 4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid?
4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid has a molecular weight of 287.19 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 22101420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).