2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid

C9H6F4O4S — CID 43323585

IUPAC2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CC(F)(F)F)ccc1F
InChIInChI=1S/C9H6F4O4S/c10-7-2-1-5(3-6(7)8(14)15)18(16,17)4-9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKeyPHHBBZDVPFWMID-UHFFFAOYSA-N
MW286.20 g/mol
LogP1.86
Rot. Bonds3

About 2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid

2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid (PubChem CID 43323585) has the molecular formula C9H6F4O4S and a molecular weight of 286.20 g/mol. Its IUPAC name is 2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
PubChem CID43323585
Molecular FormulaC9H6F4O4S
Molecular Weight286.20 g/mol
Exact Mass285.99
IUPAC Name2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CC(F)(F)F)ccc1F
InChIInChI=1S/C9H6F4O4S/c10-7-2-1-5(3-6(7)8(14)15)18(16,17)4-9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKeyPHHBBZDVPFWMID-UHFFFAOYSA-N
XLogP1.86
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)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

2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid
CID 107704282
2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 20506103
5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65253042
2-fluoro-5-[methyl(phosphanylmethyl)sulfamoyl]benzoic acid
CID 155444287
2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid
CID 43323588
2-fluoro-5-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 43323590
2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
CID 43323578
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 43269326
2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
CID 103179876
2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 103134416
5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid
CID 43323577
5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 61489074

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid?
The IUPAC name of 2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid (CID 43323585) is 2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid?
The canonical SMILES for 2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)CC(F)(F)F)ccc1F.
What is the InChIKey of 2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid?
The InChIKey is PHHBBZDVPFWMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O4S/c10-7-2-1-5(3-6(7)8(14)15)18(16,17)4-9(11,12)13/h1-3H,4H2,(H,14,15).
What are the key properties of 2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid?
2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid has a molecular weight of 286.20 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid is sourced from PubChem (CID 43323585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).