2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid

C14H12FNO3S — CID 83215087

IUPAC2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid
SMILESCSc1ccccc1Oc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C14H12FNO3S/c1-20-11-5-3-2-4-9(11)19-10-7-6-8(15)13(16)12(10)14(17)18/h2-7H,16H2,1H3,(H,17,18)
InChIKeyARCDFAQWGUHVJS-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.62
Rot. Bonds4

About 2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid

2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid (PubChem CID 83215087) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid
PubChem CID83215087
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid
SMILESCSc1ccccc1Oc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C14H12FNO3S/c1-20-11-5-3-2-4-9(11)19-10-7-6-8(15)13(16)12(10)14(17)18/h2-7H,16H2,1H3,(H,17,18)
InChIKeyARCDFAQWGUHVJS-UHFFFAOYSA-N
XLogP3.62
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-fluoro-6-(2-iodophenoxy)benzoic acid
CID 83215477
2-amino-6-(2-ethoxyphenoxy)-3-fluorobenzoic acid
CID 83206714
2-chloro-6-(2-methylsulfanylphenoxy)benzoic acid
CID 63648866
2-amino-6-(2,3-dichlorophenoxy)-3-fluorobenzoic acid
CID 83214912
2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid
CID 83206717
2-amino-6-(4-chloro-3-methylphenoxy)-3-fluorobenzoic acid
CID 83214998
2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid
CID 83215718
2-amino-6-cyclobutyloxy-3-fluorobenzoic acid
CID 83215642
2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid
CID 107016315
3-fluoro-6-methylsulfanylphthalic acid
CID 91881828
2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoic acid
CID 104825491
5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid
CID 107197879

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid (CID 83215087) is 2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid is CSc1ccccc1Oc1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid?
The InChIKey is ARCDFAQWGUHVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S/c1-20-11-5-3-2-4-9(11)19-10-7-6-8(15)13(16)12(10)14(17)18/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid?
2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid is sourced from PubChem (CID 83215087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).