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

C26H25FO7S2 — CID 25095231

IUPAC2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid
SMILESCS(=O)(=O)Oc1ccc(COC(=O)c2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C26H25FO7S2/c1-36(31,32)34-23-12-6-20(7-13-23)17-33-26(30)21-8-2-19(3-9-21)16-24(25(28)29)35-15-14-18-4-10-22(27)11-5-18/h2-13,24H,14-17H2,1H3,(H,28,29)
InChIKeyNMHMDHROGVWQMY-UHFFFAOYSA-N
MW532.61 g/mol
LogP4.49
Rot. Bonds12

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

2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid (PubChem CID 25095231) has the molecular formula C26H25FO7S2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid
PubChem CID25095231
Molecular FormulaC26H25FO7S2
Molecular Weight532.61 g/mol
Exact Mass532.10
IUPAC Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid
SMILESCS(=O)(=O)Oc1ccc(COC(=O)c2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C26H25FO7S2/c1-36(31,32)34-23-12-6-20(7-13-23)17-33-26(30)21-8-2-19(3-9-21)16-24(25(28)29)35-15-14-18-4-10-22(27)11-5-18/h2-13,24H,14-17H2,1H3,(H,28,29)
InChIKeyNMHMDHROGVWQMY-UHFFFAOYSA-N
XLogP4.49
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.49
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-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid (CID 25095231) is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid is CS(=O)(=O)Oc1ccc(COC(=O)c2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid?
The InChIKey is NMHMDHROGVWQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FO7S2/c1-36(31,32)34-23-12-6-20(7-13-23)17-33-26(30)21-8-2-19(3-9-21)16-24(25(28)29)35-15-14-18-4-10-22(27)11-5-18/h2-13,24H,14-17H2,1H3,(H,28,29).
What are the key properties of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid?
2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid has a molecular weight of 532.61 g/mol, XLogP of 4.49, 12 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-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid is sourced from PubChem (CID 25095231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).