5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid

C14H12ClNO3S — CID 107197883

IUPAC5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid
SMILESCSc1ccc(Oc2c(Cl)cc(N)cc2C(=O)O)cc1
InChIInChI=1S/C14H12ClNO3S/c1-20-10-4-2-9(3-5-10)19-13-11(14(17)18)6-8(16)7-12(13)15/h2-7H,16H2,1H3,(H,17,18)
InChIKeyITMLHEGDFNYXLY-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.13
Rot. Bonds4

About 5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid

5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid (PubChem CID 107197883) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid
PubChem CID107197883
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid
SMILESCSc1ccc(Oc2c(Cl)cc(N)cc2C(=O)O)cc1
InChIInChI=1S/C14H12ClNO3S/c1-20-10-4-2-9(3-5-10)19-13-11(14(17)18)6-8(16)7-12(13)15/h2-7H,16H2,1H3,(H,17,18)
InChIKeyITMLHEGDFNYXLY-UHFFFAOYSA-N
XLogP4.13
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 54.13
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

5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid
CID 107197281
5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid
CID 107197879
5-amino-3-chloro-2-(3-ethoxyphenoxy)benzoic acid
CID 107197815
5-amino-3-chloro-2-[(5-chloro-3-pyridinyl)oxy]benzoic acid
CID 107197944
5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid
CID 107197838
5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid
CID 107197867
3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline
CID 63649307
methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate
CID 107197223
methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate
CID 107197740
2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid
CID 63649360
methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate
CID 107198122
4-methoxy-2-(4-methylsulfanylphenoxy)benzoic acid
CID 81308953

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid (CID 107197883) is 5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid is CSc1ccc(Oc2c(Cl)cc(N)cc2C(=O)O)cc1.
What is the InChIKey of 5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid?
The InChIKey is ITMLHEGDFNYXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c1-20-10-4-2-9(3-5-10)19-13-11(14(17)18)6-8(16)7-12(13)15/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid?
5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid has a molecular weight of 309.77 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid is sourced from PubChem (CID 107197883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).