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

C16H16O4S — CID 20992099

IUPAC4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
SMILESCOc1ccccc1SCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16O4S/c1-19-14-4-2-3-5-15(14)21-11-10-20-13-8-6-12(7-9-13)16(17)18/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyNUOBWMDJFPZBNR-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.56
Rot. Bonds7

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

4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid (PubChem CID 20992099) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
PubChem CID20992099
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
SMILESCOc1ccccc1SCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16O4S/c1-19-14-4-2-3-5-15(14)21-11-10-20-13-8-6-12(7-9-13)16(17)18/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyNUOBWMDJFPZBNR-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

[4-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]methanamine
CID 61291497
4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid
CID 79129606
1-[2-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]ethanone
CID 61292258
4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid
CID 61317623
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 43238210
4-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoic acid
CID 66770573
4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid
CID 61319257
methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide
CID 19794921
4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 20991767
4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
CID 20992125

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid?
The IUPAC name of 4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid (CID 20992099) is 4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid is COc1ccccc1SCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid?
The InChIKey is NUOBWMDJFPZBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-19-14-4-2-3-5-15(14)21-11-10-20-13-8-6-12(7-9-13)16(17)18/h2-9H,10-11H2,1H3,(H,17,18).
What are the key properties of 4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid?
4-[2-(2-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 4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 20992099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).