3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid

C16H16O4S — CID 43532423

IUPAC3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
SMILESCOc1ccc(SCCOc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H16O4S/c1-19-13-5-7-15(8-6-13)21-10-9-20-14-4-2-3-12(11-14)16(17)18/h2-8,11H,9-10H2,1H3,(H,17,18)
InChIKeyYSRWEXMYAJHONS-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.56
Rot. Bonds7

About 3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid

3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid (PubChem CID 43532423) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
PubChem CID43532423
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
SMILESCOc1ccc(SCCOc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H16O4S/c1-19-13-5-7-15(8-6-13)21-10-9-20-14-4-2-3-12(11-14)16(17)18/h2-8,11H,9-10H2,1H3,(H,17,18)
InChIKeyYSRWEXMYAJHONS-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'}

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Related Compounds

3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid
CID 20994278
3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzoic acid
CID 23010044
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
CID 63857268
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 22683549
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
CID 63530993
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
1-[4-[2-(3-ethoxyphenoxy)ethylsulfanyl]phenyl]ethanone
CID 94780515

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid?
The IUPAC name of 3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid (CID 43532423) is 3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid is COc1ccc(SCCOc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid?
The InChIKey is YSRWEXMYAJHONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-19-13-5-7-15(8-6-13)21-10-9-20-14-4-2-3-12(11-14)16(17)18/h2-8,11H,9-10H2,1H3,(H,17,18).
What are the key properties of 3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid?
3-[2-(4-methoxyphenyl)sulfanylethoxy]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 3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 43532423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).