3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid

C9H8F3NO4S — CID 4992775

IUPAC3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1
InChIInChI=1S/C9H8F3NO4S/c10-9(11,12)5-13-18(16,17)7-3-1-2-6(4-7)8(14)15/h1-4,13H,5H2,(H,14,15)
InChIKeyHWLSXRKETRVKLM-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.23
Rot. Bonds4

About 3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid

3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid (PubChem CID 4992775) has the molecular formula C9H8F3NO4S and a molecular weight of 283.23 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
PubChem CID4992775
Molecular FormulaC9H8F3NO4S
Molecular Weight283.23 g/mol
Exact Mass283.01
IUPAC Name3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1
InChIInChI=1S/C9H8F3NO4S/c10-9(11,12)5-13-18(16,17)7-3-1-2-6(4-7)8(14)15/h1-4,13H,5H2,(H,14,15)
InChIKeyHWLSXRKETRVKLM-UHFFFAOYSA-N
XLogP1.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Probenecid
CID 4911
Carzenide
CID 8739
4-((Diethylamino)sulfonyl)benzoic acid
CID 14604
2-Sulfamoylbenzoic acid
CID 69436
Benzoic acid, 3-(chlorosulfonyl)-
CID 77641
2-(Hydroxysulfamoyl)benzoic acid
CID 23645548
4-(Dimethylsulfamoyl)benzoic acid
CID 14572
4-(Cyclopropylsulfamoyl)benzoic acid
CID 1134151
2-Fluoro-5-sulfamoylbenzoic acid
CID 2492684
3-[Bis(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 4280
2-(Benzylsulfamoyl)benzoic acid
CID 83379931
4-((Dibutylamino)sulfonyl)benzoic acid
CID 11032

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid (CID 4992775) is 3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid is O=C(O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid?
The InChIKey is HWLSXRKETRVKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO4S/c10-9(11,12)5-13-18(16,17)7-3-1-2-6(4-7)8(14)15/h1-4,13H,5H2,(H,14,15).
What are the key properties of 3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid?
3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid has a molecular weight of 283.23 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid is sourced from PubChem (CID 4992775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).