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

C29H31FO7S2 — CID 25094958

IUPAC2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[3-[2-(4-methylsulfonyloxyphenyl)acetyl]oxypropyl]phenyl]propanoic acid
SMILESCS(=O)(=O)Oc1ccc(CC(=O)OCCCc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C29H31FO7S2/c1-39(34,35)37-26-14-10-24(11-15-26)20-28(31)36-17-2-3-21-4-6-23(7-5-21)19-27(29(32)33)38-18-16-22-8-12-25(30)13-9-22/h4-15,27H,2-3,16-20H2,1H3,(H,32,33)
InChIKeyGGSPZMUUROFUCH-UHFFFAOYSA-N
MW574.69 g/mol
LogP4.85
Rot. Bonds15

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

2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[3-[2-(4-methylsulfonyloxyphenyl)acetyl]oxypropyl]phenyl]propanoic acid (PubChem CID 25094958) has the molecular formula C29H31FO7S2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[3-[2-(4-methylsulfonyloxyphenyl)acetyl]oxypropyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[3-[2-(4-methylsulfonyloxyphenyl)acetyl]oxypropyl]phenyl]propanoic acid
PubChem CID25094958
Molecular FormulaC29H31FO7S2
Molecular Weight574.69 g/mol
Exact Mass574.15
IUPAC Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[3-[2-(4-methylsulfonyloxyphenyl)acetyl]oxypropyl]phenyl]propanoic acid
SMILESCS(=O)(=O)Oc1ccc(CC(=O)OCCCc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C29H31FO7S2/c1-39(34,35)37-26-14-10-24(11-15-26)20-28(31)36-17-2-3-21-4-6-23(7-5-21)19-27(29(32)33)38-18-16-22-8-12-25(30)13-9-22/h4-15,27H,2-3,16-20H2,1H3,(H,32,33)
InChIKeyGGSPZMUUROFUCH-UHFFFAOYSA-N
XLogP4.85
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.69
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[2-(4-methylsulfonyloxyphenyl)acetyl]oxypropyl]phenyl]propanoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[3-[2-(4-methylsulfonyloxyphenyl)acetyl]oxypropyl]phenyl]propanoic acid (CID 25094958) is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[3-[2-(4-methylsulfonyloxyphenyl)acetyl]oxypropyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[3-[2-(4-methylsulfonyloxyphenyl)acetyl]oxypropyl]phenyl]propanoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[3-[2-(4-methylsulfonyloxyphenyl)acetyl]oxypropyl]phenyl]propanoic acid is CS(=O)(=O)Oc1ccc(CC(=O)OCCCc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[3-[2-(4-methylsulfonyloxyphenyl)acetyl]oxypropyl]phenyl]propanoic acid?
The InChIKey is GGSPZMUUROFUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FO7S2/c1-39(34,35)37-26-14-10-24(11-15-26)20-28(31)36-17-2-3-21-4-6-23(7-5-21)19-27(29(32)33)38-18-16-22-8-12-25(30)13-9-22/h4-15,27H,2-3,16-20H2,1H3,(H,32,33).
What are the key properties of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[3-[2-(4-methylsulfonyloxyphenyl)acetyl]oxypropyl]phenyl]propanoic acid?
2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[3-[2-(4-methylsulfonyloxyphenyl)acetyl]oxypropyl]phenyl]propanoic acid has a molecular weight of 574.69 g/mol, XLogP of 4.85, 15 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-[3-[2-(4-methylsulfonyloxyphenyl)acetyl]oxypropyl]phenyl]propanoic acid is sourced from PubChem (CID 25094958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).