5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid

C13H9ClFNO2S — CID 107198430

IUPAC5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid
SMILESNc1cc(Cl)c(Sc2ccc(F)cc2)c(C(=O)O)c1
InChIInChI=1S/C13H9ClFNO2S/c14-11-6-8(16)5-10(13(17)18)12(11)19-9-3-1-7(15)2-4-9/h1-6H,16H2,(H,17,18)
InChIKeyGWACAKDSTUBJFB-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.91
Rot. Bonds3

About 5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid

5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid (PubChem CID 107198430) has the molecular formula C13H9ClFNO2S and a molecular weight of 297.74 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid
PubChem CID107198430
Molecular FormulaC13H9ClFNO2S
Molecular Weight297.74 g/mol
Exact Mass297.00
IUPAC Name5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid
SMILESNc1cc(Cl)c(Sc2ccc(F)cc2)c(C(=O)O)c1
InChIInChI=1S/C13H9ClFNO2S/c14-11-6-8(16)5-10(13(17)18)12(11)19-9-3-1-7(15)2-4-9/h1-6H,16H2,(H,17,18)
InChIKeyGWACAKDSTUBJFB-UHFFFAOYSA-N
XLogP3.91
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic 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

5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid
CID 107198800
5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoic acid
CID 107198419
5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid
CID 107198741
5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 107198631
5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107198695
5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107198453
3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid
CID 63184862
ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
CID 107198798
3,5-dichloro-4-(4-methylphenyl)sulfanylaniline
CID 70590828
5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid
CID 107197883
5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid
CID 107197867
5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid
CID 107198842

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid (CID 107198430) is 5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid is Nc1cc(Cl)c(Sc2ccc(F)cc2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid?
The InChIKey is GWACAKDSTUBJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO2S/c14-11-6-8(16)5-10(13(17)18)12(11)19-9-3-1-7(15)2-4-9/h1-6H,16H2,(H,17,18).
What are the key properties of 5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid?
5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid has a molecular weight of 297.74 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 107198430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).