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

C20H22O8S — CID 86650314

IUPAC2-ethoxy-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(C(=O)OCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C20H22O8S/c1-3-26-18(19(21)22)12-14-4-8-16(9-5-14)20(23)27-13-15-6-10-17(11-7-15)28-29(2,24)25/h4-11,18H,3,12-13H2,1-2H3,(H,21,22)
InChIKeyPLJIGWDWHBHANZ-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.41
Rot. Bonds10

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

2-ethoxy-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid (PubChem CID 86650314) has the molecular formula C20H22O8S and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid
PubChem CID86650314
Molecular FormulaC20H22O8S
Molecular Weight422.46 g/mol
Exact Mass422.10
IUPAC Name2-ethoxy-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(C(=O)OCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C20H22O8S/c1-3-26-18(19(21)22)12-14-4-8-16(9-5-14)20(23)27-13-15-6-10-17(11-7-15)28-29(2,24)25/h4-11,18H,3,12-13H2,1-2H3,(H,21,22)
InChIKeyPLJIGWDWHBHANZ-UHFFFAOYSA-N
XLogP2.41
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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2-[2-(4-Fluorophenyl)ethylsulfanyl]-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid
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2-Ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid (CID 86650314) is 2-ethoxy-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid is CCOC(Cc1ccc(C(=O)OCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid?
The InChIKey is PLJIGWDWHBHANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8S/c1-3-26-18(19(21)22)12-14-4-8-16(9-5-14)20(23)27-13-15-6-10-17(11-7-15)28-29(2,24)25/h4-11,18H,3,12-13H2,1-2H3,(H,21,22).
What are the key properties of 2-ethoxy-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid?
2-ethoxy-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid has a molecular weight of 422.46 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid is sourced from PubChem (CID 86650314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).