3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid

C10H8F4O4S — CID 80996727

IUPAC3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid
SMILESO=C(O)C(CS(=O)(=O)c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C10H8F4O4S/c11-6-2-1-3-7(4-6)19(17,18)5-8(9(15)16)10(12,13)14/h1-4,8H,5H2,(H,15,16)
InChIKeyJFXZQLBGQTZBQO-UHFFFAOYSA-N
MW300.23 g/mol
LogP1.86
Rot. Bonds4

About 3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid

3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid (PubChem CID 80996727) has the molecular formula C10H8F4O4S and a molecular weight of 300.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid
PubChem CID80996727
Molecular FormulaC10H8F4O4S
Molecular Weight300.23 g/mol
Exact Mass300.01
IUPAC Name3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid
SMILESO=C(O)C(CS(=O)(=O)c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C10H8F4O4S/c11-6-2-1-3-7(4-6)19(17,18)5-8(9(15)16)10(12,13)14/h1-4,8H,5H2,(H,15,16)
InChIKeyJFXZQLBGQTZBQO-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic 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

3-(3-fluorophenyl)sulfonylpropane-1,2-diol
CID 111969337
1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol
CID 114228872
1-fluoro-3-(iodomethylsulfonyl)benzene
CID 163495375
1-(3-fluorophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 115477152
2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid
CID 65221060
3-fluoro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834023
3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid
CID 102766383
3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674645
2-(3-fluorophenyl)sulfonyl-1-(4-hydroxyphenyl)ethanone
CID 106584676
3-[3-(trifluoromethyl)phenyl]sulfonylpropane-1,2-diol
CID 71977096
4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid
CID 146050157
1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene
CID 64758113

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid (CID 80996727) is 3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid is O=C(O)C(CS(=O)(=O)c1cccc(F)c1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid?
The InChIKey is JFXZQLBGQTZBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O4S/c11-6-2-1-3-7(4-6)19(17,18)5-8(9(15)16)10(12,13)14/h1-4,8H,5H2,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid?
3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid has a molecular weight of 300.23 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid is sourced from PubChem (CID 80996727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).