2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid

C8H5F3O2S — CID 58756984

IUPAC2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid
SMILESO=C(O)C(F)(F)Sc1ccc(F)cc1
InChIInChI=1S/C8H5F3O2S/c9-5-1-3-6(4-2-5)14-8(10,11)7(12)13/h1-4H,(H,12,13)
InChIKeySEBWNTQJUSIWBE-UHFFFAOYSA-N
MW222.19 g/mol
LogP2.60
Rot. Bonds3

About 2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid

2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid (PubChem CID 58756984) has the molecular formula C8H5F3O2S and a molecular weight of 222.19 g/mol. Its IUPAC name is 2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid
PubChem CID58756984
Molecular FormulaC8H5F3O2S
Molecular Weight222.19 g/mol
Exact Mass222.00
IUPAC Name2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid
SMILESO=C(O)C(F)(F)Sc1ccc(F)cc1
InChIInChI=1S/C8H5F3O2S/c9-5-1-3-6(4-2-5)14-8(10,11)7(12)13/h1-4H,(H,12,13)
InChIKeySEBWNTQJUSIWBE-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid?
The IUPAC name of 2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid (CID 58756984) is 2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid.
What is the SMILES notation for 2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid?
The canonical SMILES for 2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid is O=C(O)C(F)(F)Sc1ccc(F)cc1.
What is the InChIKey of 2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid?
The InChIKey is SEBWNTQJUSIWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O2S/c9-5-1-3-6(4-2-5)14-8(10,11)7(12)13/h1-4H,(H,12,13).
What are the key properties of 2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid?
2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid has a molecular weight of 222.19 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid is sourced from PubChem (CID 58756984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).