3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid

C10H8F4O4S — CID 174640782

IUPAC3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C10H8F4O4S/c11-6-1-2-8(7(5-6)10(12,13)14)19(17,18)4-3-9(15)16/h1-2,5H,3-4H2,(H,15,16)
InChIKeyUINKDWCIYUHWFN-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.09
Rot. Bonds4

About 3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid

3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid (PubChem CID 174640782) has the molecular formula C10H8F4O4S and a molecular weight of 300.23 g/mol. Its IUPAC name is 3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid
PubChem CID174640782
Molecular FormulaC10H8F4O4S
Molecular Weight300.23 g/mol
Exact Mass300.01
IUPAC Name3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C10H8F4O4S/c11-6-1-2-8(7(5-6)10(12,13)14)19(17,18)4-3-9(15)16/h1-2,5H,3-4H2,(H,15,16)
InChIKeyUINKDWCIYUHWFN-UHFFFAOYSA-N
XLogP2.09
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-difluorophenyl)sulfonylpropanoic acid
CID 16774065
2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid
CID 71246717
4-fluoro-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 165446474
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
phosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate
CID 152762207
methyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate
CID 117037058
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79015985
3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid
CID 11683900
ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 106584509
2-(2,5-difluorophenyl)-2-methylpentanedioic acid
CID 117050123
3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid
CID 122059447

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid (CID 174640782) is 3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The canonical SMILES for 3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The InChIKey is UINKDWCIYUHWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O4S/c11-6-1-2-8(7(5-6)10(12,13)14)19(17,18)4-3-9(15)16/h1-2,5H,3-4H2,(H,15,16).
What are the key properties of 3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid has a molecular weight of 300.23 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid is sourced from PubChem (CID 174640782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).