2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid

C9H7ClF2O3S — CID 114790846

IUPAC2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)S(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClF2O3S/c10-7-3-1-6(2-4-7)5-16(15)9(11,12)8(13)14/h1-4H,5H2,(H,13,14)
InChIKeySYPMECIPAIPNML-UHFFFAOYSA-N
MW268.67 g/mol
LogP2.27
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid

2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid (PubChem CID 114790846) has the molecular formula C9H7ClF2O3S and a molecular weight of 268.67 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid
PubChem CID114790846
Molecular FormulaC9H7ClF2O3S
Molecular Weight268.67 g/mol
Exact Mass267.98
IUPAC Name2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)S(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClF2O3S/c10-7-3-1-6(2-4-7)5-16(15)9(11,12)8(13)14/h1-4H,5H2,(H,13,14)
InChIKeySYPMECIPAIPNML-UHFFFAOYSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4-chlorophenyl)methylsulfinyl]-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

Related Compounds

4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 114790855
2-(4-chlorophenyl)sulfinyl-2,2-difluoroacetic acid
CID 81216936
2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid
CID 81217159
1-(benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855
4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106983
1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene
CID 52513153
2-(4-chlorophenyl)acetyl iodide
CID 89264950
2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid
CID 122378563
3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 102768397
1-[(4-chlorophenyl)methyl]-1-methylhydrazine;2,2,2-trifluoroacetic acid
CID 24798854
3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64914967
4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid
CID 123106904

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid (CID 114790846) is 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid is O=C(O)C(F)(F)S(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid?
The InChIKey is SYPMECIPAIPNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O3S/c10-7-3-1-6(2-4-7)5-16(15)9(11,12)8(13)14/h1-4H,5H2,(H,13,14).
What are the key properties of 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid?
2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid has a molecular weight of 268.67 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 114790846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).