2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid

C13H8F3NO2S — CID 83206624

IUPAC2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Sc2cc(F)ccc2F)c1C(=O)O
InChIInChI=1S/C13H8F3NO2S/c14-6-1-2-7(15)10(5-6)20-9-4-3-8(16)12(17)11(9)13(18)19/h1-5H,17H2,(H,18,19)
InChIKeyRYKFPAXFAHNVMR-UHFFFAOYSA-N
MW299.27 g/mol
LogP3.54
Rot. Bonds3

About 2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid

2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid (PubChem CID 83206624) has the molecular formula C13H8F3NO2S and a molecular weight of 299.27 g/mol. Its IUPAC name is 2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid
PubChem CID83206624
Molecular FormulaC13H8F3NO2S
Molecular Weight299.27 g/mol
Exact Mass299.02
IUPAC Name2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Sc2cc(F)ccc2F)c1C(=O)O
InChIInChI=1S/C13H8F3NO2S/c14-6-1-2-7(15)10(5-6)20-9-4-3-8(16)12(17)11(9)13(18)19/h1-5H,17H2,(H,18,19)
InChIKeyRYKFPAXFAHNVMR-UHFFFAOYSA-N
XLogP3.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid
CID 83207330
2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 83206945
2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid
CID 83207426
2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid
CID 107747280
2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
CID 83206786
methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
CID 115547521
methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate
CID 61307218
2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
CID 116686667
2-amino-3-fluoro-6-pentylsulfanylbenzoic acid
CID 107747219
2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid
CID 83207534
2-(2,5-difluorophenyl)sulfanyl-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79522371
4-amino-3-(2,5-difluorophenyl)sulfanyl-N-methylbenzamide
CID 63357200

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid (CID 83206624) is 2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid is Nc1c(F)ccc(Sc2cc(F)ccc2F)c1C(=O)O.
What is the InChIKey of 2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid?
The InChIKey is RYKFPAXFAHNVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2S/c14-6-1-2-7(15)10(5-6)20-9-4-3-8(16)12(17)11(9)13(18)19/h1-5H,17H2,(H,18,19).
What are the key properties of 2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid?
2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid has a molecular weight of 299.27 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid is sourced from PubChem (CID 83206624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).