2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid

C16H16O5S — CID 176513646

IUPAC2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H16O5S/c1-21-15-8-3-11(10-16(17)18)9-14(15)12-4-6-13(7-5-12)22(2,19)20/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyACZLBZDXLIHYRQ-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.39
Rot. Bonds5

About 2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid

2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid (PubChem CID 176513646) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid
PubChem CID176513646
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H16O5S/c1-21-15-8-3-11(10-16(17)18)9-14(15)12-4-6-13(7-5-12)22(2,19)20/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyACZLBZDXLIHYRQ-UHFFFAOYSA-N
XLogP2.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetic acid
CID 176513640
2-[3-(3-chloro-4-fluorophenyl)-4-methoxyphenyl]acetic acid
CID 176513648
2-[3-(3-aminophenyl)-4-methoxyphenyl]acetic acid
CID 176513636
3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid
CID 53228122
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
2-[3-(2-fluoro-5-methoxyphenyl)-4-methoxyphenyl]acetic acid
CID 176513629
2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid
CID 147269305
4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid
CID 117433758
2-[3-[2-(methanesulfonamidomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 68719607
2-[3-(carboxymethyl)-4-methoxy-5-phenylphenyl]acetic acid
CID 175958924
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid (CID 176513646) is 2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid?
The InChIKey is ACZLBZDXLIHYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-21-15-8-3-11(10-16(17)18)9-14(15)12-4-6-13(7-5-12)22(2,19)20/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid?
2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid has a molecular weight of 320.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid is sourced from PubChem (CID 176513646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).