2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[2-(4-methylsulfonyloxyphenyl)acetyl]oxyethyl]phenyl]propanoic acid

C28H29FO7S2 — CID 25094686

IUPAC2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[2-(4-methylsulfonyloxyphenyl)acetyl]oxyethyl]phenyl]propanoic acid
SMILESCS(=O)(=O)Oc1ccc(CC(=O)OCCc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C28H29FO7S2/c1-38(33,34)36-25-12-8-23(9-13-25)19-27(30)35-16-14-20-2-4-22(5-3-20)18-26(28(31)32)37-17-15-21-6-10-24(29)11-7-21/h2-13,26H,14-19H2,1H3,(H,31,32)
InChIKeyMWXQXPSHHMUYAE-UHFFFAOYSA-N
MW560.67 g/mol
LogP4.46
Rot. Bonds14

About 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[2-(4-methylsulfonyloxyphenyl)acetyl]oxyethyl]phenyl]propanoic acid

2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[2-(4-methylsulfonyloxyphenyl)acetyl]oxyethyl]phenyl]propanoic acid (PubChem CID 25094686) has the molecular formula C28H29FO7S2 and a molecular weight of 560.67 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[2-(4-methylsulfonyloxyphenyl)acetyl]oxyethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[2-(4-methylsulfonyloxyphenyl)acetyl]oxyethyl]phenyl]propanoic acid
PubChem CID25094686
Molecular FormulaC28H29FO7S2
Molecular Weight560.67 g/mol
Exact Mass560.13
IUPAC Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[2-(4-methylsulfonyloxyphenyl)acetyl]oxyethyl]phenyl]propanoic acid
SMILESCS(=O)(=O)Oc1ccc(CC(=O)OCCc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C28H29FO7S2/c1-38(33,34)36-25-12-8-23(9-13-25)19-27(30)35-16-14-20-2-4-22(5-3-20)18-26(28(31)32)37-17-15-21-6-10-24(29)11-7-21/h2-13,26H,14-19H2,1H3,(H,31,32)
InChIKeyMWXQXPSHHMUYAE-UHFFFAOYSA-N
XLogP4.46
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[2-(4-methylsulfonyloxyphenyl)acetyl]oxyethyl]phenyl]propanoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[2-(4-methylsulfonyloxyphenyl)acetyl]oxyethyl]phenyl]propanoic acid (CID 25094686) is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[2-(4-methylsulfonyloxyphenyl)acetyl]oxyethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[2-(4-methylsulfonyloxyphenyl)acetyl]oxyethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[2-(4-methylsulfonyloxyphenyl)acetyl]oxyethyl]phenyl]propanoic acid is CS(=O)(=O)Oc1ccc(CC(=O)OCCc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[2-(4-methylsulfonyloxyphenyl)acetyl]oxyethyl]phenyl]propanoic acid?
The InChIKey is MWXQXPSHHMUYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FO7S2/c1-38(33,34)36-25-12-8-23(9-13-25)19-27(30)35-16-14-20-2-4-22(5-3-20)18-26(28(31)32)37-17-15-21-6-10-24(29)11-7-21/h2-13,26H,14-19H2,1H3,(H,31,32).
What are the key properties of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[2-(4-methylsulfonyloxyphenyl)acetyl]oxyethyl]phenyl]propanoic acid?
2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[2-(4-methylsulfonyloxyphenyl)acetyl]oxyethyl]phenyl]propanoic acid has a molecular weight of 560.67 g/mol, XLogP of 4.46, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[2-(4-methylsulfonyloxyphenyl)acetyl]oxyethyl]phenyl]propanoic acid is sourced from PubChem (CID 25094686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).