2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid

C20H24O7S — CID 11338777

IUPAC2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)
InChIKeyCXGTZJYQWSUFET-UHFFFAOYSA-N
MW408.47 g/mol
LogP2.68
Rot. Bonds11

About 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid (PubChem CID 11338777) has the molecular formula C20H24O7S and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid
PubChem CID11338777
Molecular FormulaC20H24O7S
Molecular Weight408.47 g/mol
Exact Mass408.12
IUPAC Name2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)
InChIKeyCXGTZJYQWSUFET-UHFFFAOYSA-N
XLogP2.68
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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3-[4-(2-Ethylbutoxy)phenyl]-3-phenylpropanoic acid
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3-[4-(2-Methylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16747701
8-(Biphenyl-4-yloxy)-2-oxo-octanoic acid
CID 44341224
(2r)-3-Phenyl-2-{[2'-(Propan-2-Yl)biphenyl-4-Yl]oxy}propanoic Acid
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(S)-3-[4-((E)-3-Biphenyl-4-yl-3-phenyl-allyloxy)-phenyl]-2-ethoxy-propionic acid
CID 44320978

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid (CID 11338777) is 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid?
The InChIKey is CXGTZJYQWSUFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22).
What are the key properties of 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid has a molecular weight of 408.47 g/mol, XLogP of 2.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 11338777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).