2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid

C9H5F5O4S — CID 81218082

IUPAC2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid
SMILESO=C(O)C(F)(F)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H5F5O4S/c10-8(11,12)5-2-1-3-6(4-5)19(17,18)9(13,14)7(15)16/h1-4H,(H,15,16)
InChIKeyBOKXKKFKCYUAES-UHFFFAOYSA-N
MW304.19 g/mol
LogP2.16
Rot. Bonds3

About 2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid

2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid (PubChem CID 81218082) has the molecular formula C9H5F5O4S and a molecular weight of 304.19 g/mol. Its IUPAC name is 2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid
PubChem CID81218082
Molecular FormulaC9H5F5O4S
Molecular Weight304.19 g/mol
Exact Mass303.98
IUPAC Name2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid
SMILESO=C(O)C(F)(F)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H5F5O4S/c10-8(11,12)5-2-1-3-6(4-5)19(17,18)9(13,14)7(15)16/h1-4H,(H,15,16)
InChIKeyBOKXKKFKCYUAES-UHFFFAOYSA-N
XLogP2.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic 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

CID 70262336
CID 70262336
2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 61263607
potassium [3-(trifluoromethyl)phenyl]sulfonylazanide
CID 131721326
3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid
CID 43351604
N-(2,2-diphenylethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3312193
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
methanidyl-[3-(trifluoromethyl)phenyl]sulfonylazanium
CID 59280550
1-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 23548404
3-[3-(trifluoromethyl)phenyl]sulfonylpropane-1,2-diol
CID 71977096
N-(2-phenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 43012056
N-(3,3,3-trifluoro-2-hydroxypropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 103833984
5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid
CID 164513688

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid?
The IUPAC name of 2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid (CID 81218082) is 2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid.
What is the SMILES notation for 2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid?
The canonical SMILES for 2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid is O=C(O)C(F)(F)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid?
The InChIKey is BOKXKKFKCYUAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O4S/c10-8(11,12)5-2-1-3-6(4-5)19(17,18)9(13,14)7(15)16/h1-4H,(H,15,16).
What are the key properties of 2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid?
2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid has a molecular weight of 304.19 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid is sourced from PubChem (CID 81218082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).