4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid

C16H16O4S — CID 79227563

IUPAC4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCSc1ccccc1
InChIInChI=1S/C16H16O4S/c1-19-14-8-7-12(16(17)18)11-15(14)20-9-10-21-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,18)
InChIKeyWAYSJYMVEPMORW-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.56
Rot. Bonds7

About 4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid

4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid (PubChem CID 79227563) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
PubChem CID79227563
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCSc1ccccc1
InChIInChI=1S/C16H16O4S/c1-19-14-8-7-12(16(17)18)11-15(14)20-9-10-21-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,18)
InChIKeyWAYSJYMVEPMORW-UHFFFAOYSA-N
XLogP3.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methoxy-3-(2-phenylsulfanylethoxy)benzoic 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

Benzoic acid, 4-(acetyloxy)-3-methoxy-
CID 66346
4'-Carboxybenzo-18-crown 6-Ether
CID 2724805
3-Benzyloxy-p-anisic acid
CID 94057
1,4-Benzodioxane-6-carboxylic Acid
CID 2758833
4-Ethoxy-m-anisic acid
CID 77069
3,4-Bis(acetyloxy)benzoic acid
CID 94097
3,4-Diethoxybenzoic acid
CID 79417
4-(Benzyloxy)-3-methoxybenzoic acid
CID 226335
4-Formyl-2-methoxyphenyl thiophene-2-carboxylate
CID 776772
Ethyl 3,4-bis(2-methoxyethoxy)benzoate
CID 2808992
3-Ethoxy-4-methoxybenzoic acid
CID 2822957
4-Hexadecyloxy-meta-anisic acid
CID 5228340

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid?
The IUPAC name of 4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid (CID 79227563) is 4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid?
The canonical SMILES for 4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid is COc1ccc(C(=O)O)cc1OCCSc1ccccc1.
What is the InChIKey of 4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid?
The InChIKey is WAYSJYMVEPMORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-19-14-8-7-12(16(17)18)11-15(14)20-9-10-21-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,18).
What are the key properties of 4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid?
4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid has a molecular weight of 304.37 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid is sourced from PubChem (CID 79227563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).