2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid

C20H18ClFO5S — CID 56595569

IUPAC2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid
SMILESCCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC(C)C(=O)O)c1
InChIInChI=1S/C20H18ClFO5S/c1-3-10-28(25,26)17-7-8-18(22)14(12-17)4-5-15-11-16(21)6-9-19(15)27-13(2)20(23)24/h6-9,11-13H,3,10H2,1-2H3,(H,23,24)
InChIKeyBIUYMPRGBZNSDG-UHFFFAOYSA-N
MW424.88 g/mol
LogP3.91
Rot. Bonds6

About 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid

2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid (PubChem CID 56595569) has the molecular formula C20H18ClFO5S and a molecular weight of 424.88 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid
PubChem CID56595569
Molecular FormulaC20H18ClFO5S
Molecular Weight424.88 g/mol
Exact Mass424.05
IUPAC Name2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid
SMILESCCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC(C)C(=O)O)c1
InChIInChI=1S/C20H18ClFO5S/c1-3-10-28(25,26)17-7-8-18(22)14(12-17)4-5-15-11-16(21)6-9-19(15)27-13(2)20(23)24/h6-9,11-13H,3,10H2,1-2H3,(H,23,24)
InChIKeyBIUYMPRGBZNSDG-UHFFFAOYSA-N
XLogP3.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid (CID 56595569) is 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid is CCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC(C)C(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid?
The InChIKey is BIUYMPRGBZNSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFO5S/c1-3-10-28(25,26)17-7-8-18(22)14(12-17)4-5-15-11-16(21)6-9-19(15)27-13(2)20(23)24/h6-9,11-13H,3,10H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid?
2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid has a molecular weight of 424.88 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid is sourced from PubChem (CID 56595569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).