2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid

C21H18O3S — CID 24944977

IUPAC2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid
SMILESCOc1ccc(-c2ccc(Sc3ccccc3CC(=O)O)cc2)cc1
InChIInChI=1S/C21H18O3S/c1-24-18-10-6-15(7-11-18)16-8-12-19(13-9-16)25-20-5-3-2-4-17(20)14-21(22)23/h2-13H,14H2,1H3,(H,22,23)
InChIKeySBPHMLJEBLNVAI-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.14
Rot. Bonds6

About 2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid

2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid (PubChem CID 24944977) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid
PubChem CID24944977
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid
SMILESCOc1ccc(-c2ccc(Sc3ccccc3CC(=O)O)cc2)cc1
InChIInChI=1S/C21H18O3S/c1-24-18-10-6-15(7-11-18)16-8-12-19(13-9-16)25-20-5-3-2-4-17(20)14-21(22)23/h2-13H,14H2,1H3,(H,22,23)
InChIKeySBPHMLJEBLNVAI-UHFFFAOYSA-N
XLogP5.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Methoxybenzylthio)-2-phenylacetic acid
CID 320577
2-[2-[4-(4-Methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid
CID 44479199
BAY-x-7195
CID 6442328
N-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetamide
CID 23729138
{2-[4-(4-Methoxy-phenoxy)benzenesulfonyl]phenyl}acetic Acid
CID 44479198
(+/-)-2-[2-(4''-Methoxy-biphenyl-4-sulfonyl)phenyl]propionic Acid
CID 44479703
2-(4-(3-(Biphenyl-4-yloxy)propoxy)phenylthio)hexanoic acid
CID 45269452
3-[4-[[2-(4-Methylsulfanylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 57521915
2-[2-[4-[4-(2-Fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid
CID 71602247
2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid
CID 71602251
3-[2-Methyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137636167
3-[4-[[2-(Trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137656526

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid (CID 24944977) is 2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid is COc1ccc(-c2ccc(Sc3ccccc3CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid?
The InChIKey is SBPHMLJEBLNVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S/c1-24-18-10-6-15(7-11-18)16-8-12-19(13-9-16)25-20-5-3-2-4-17(20)14-21(22)23/h2-13H,14H2,1H3,(H,22,23).
What are the key properties of 2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid?
2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid has a molecular weight of 350.44 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 24944977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).