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

C14H12ClNO3S — CID 107197879

IUPAC5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid
SMILESCSc1ccccc1Oc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C14H12ClNO3S/c1-20-12-5-3-2-4-11(12)19-13-9(14(17)18)6-8(16)7-10(13)15/h2-7H,16H2,1H3,(H,17,18)
InChIKeyMLZWEYUXRBWHIE-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.13
Rot. Bonds4

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

5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid (PubChem CID 107197879) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid
PubChem CID107197879
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid
SMILESCSc1ccccc1Oc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C14H12ClNO3S/c1-20-12-5-3-2-4-11(12)19-13-9(14(17)18)6-8(16)7-10(13)15/h2-7H,16H2,1H3,(H,17,18)
InChIKeyMLZWEYUXRBWHIE-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-(2,5-difluorophenoxy)benzoic acid
CID 107197867
5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid
CID 107197883
5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid
CID 107197838
5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid
CID 107197281
5-amino-3-chloro-2-(2-chlorophenoxy)benzamide
CID 107197235
2-chloro-6-(2-methylsulfanylphenoxy)benzoic acid
CID 63648866
5-amino-3-chloro-2-(3-ethoxyphenoxy)benzoic acid
CID 107197815
5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoic acid
CID 107198419
methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate
CID 107197335
methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate
CID 107198080
2-(2-methylsulfanylphenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 63649585
5-amino-3-chloro-2-(2-methoxyphenyl)sulfanylbenzamide
CID 107198624

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid (CID 107197879) is 5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid is CSc1ccccc1Oc1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid?
The InChIKey is MLZWEYUXRBWHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c1-20-12-5-3-2-4-11(12)19-13-9(14(17)18)6-8(16)7-10(13)15/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid?
5-amino-3-chloro-2-(2-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-(2-methylsulfanylphenoxy)benzoic acid is sourced from PubChem (CID 107197879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).