2-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid

C8H5BrF2O2S — CID 81217146

IUPAC2-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)Sc1ccc(Br)cc1
InChIInChI=1S/C8H5BrF2O2S/c9-5-1-3-6(4-2-5)14-8(10,11)7(12)13/h1-4H,(H,12,13)
InChIKeyDGNCWIMVUCKDBG-UHFFFAOYSA-N
MW283.09 g/mol
LogP3.22
Rot. Bonds3

About 2-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid

2-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid (PubChem CID 81217146) has the molecular formula C8H5BrF2O2S and a molecular weight of 283.09 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid
PubChem CID81217146
Molecular FormulaC8H5BrF2O2S
Molecular Weight283.09 g/mol
Exact Mass281.92
IUPAC Name2-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)Sc1ccc(Br)cc1
InChIInChI=1S/C8H5BrF2O2S/c9-5-1-3-6(4-2-5)14-8(10,11)7(12)13/h1-4H,(H,12,13)
InChIKeyDGNCWIMVUCKDBG-UHFFFAOYSA-N
XLogP3.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.09
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromophenyl)sulfanyl-2,2-difluoroacetic 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-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid (CID 81217146) is 2-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid is O=C(O)C(F)(F)Sc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid?
The InChIKey is DGNCWIMVUCKDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2O2S/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-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid?
2-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid has a molecular weight of 283.09 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid is sourced from PubChem (CID 81217146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).