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

C21H20ClFO5S — CID 56595570

IUPAC2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]-2-methylpropanoic acid
SMILESCCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC(C)(C)C(=O)O)c1
InChIInChI=1S/C21H20ClFO5S/c1-4-11-29(26,27)17-8-9-18(23)14(13-17)5-6-15-12-16(22)7-10-19(15)28-21(2,3)20(24)25/h7-10,12-13H,4,11H2,1-3H3,(H,24,25)
InChIKeyRAERTZCDFOKEMZ-UHFFFAOYSA-N
MW438.90 g/mol
LogP4.30
Rot. Bonds6

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

2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]-2-methylpropanoic acid (PubChem CID 56595570) has the molecular formula C21H20ClFO5S and a molecular weight of 438.90 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]-2-methylpropanoic acid
PubChem CID56595570
Molecular FormulaC21H20ClFO5S
Molecular Weight438.90 g/mol
Exact Mass438.07
IUPAC Name2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]-2-methylpropanoic acid
SMILESCCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC(C)(C)C(=O)O)c1
InChIInChI=1S/C21H20ClFO5S/c1-4-11-29(26,27)17-8-9-18(23)14(13-17)5-6-15-12-16(22)7-10-19(15)28-21(2,3)20(24)25/h7-10,12-13H,4,11H2,1-3H3,(H,24,25)
InChIKeyRAERTZCDFOKEMZ-UHFFFAOYSA-N
XLogP4.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 54.30
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]-2-methylpropanoic acid?
The IUPAC name of 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]-2-methylpropanoic acid (CID 56595570) is 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]-2-methylpropanoic acid is CCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is RAERTZCDFOKEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFO5S/c1-4-11-29(26,27)17-8-9-18(23)14(13-17)5-6-15-12-16(22)7-10-19(15)28-21(2,3)20(24)25/h7-10,12-13H,4,11H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]-2-methylpropanoic acid?
2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 438.90 g/mol, XLogP of 4.30, 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]-2-methylpropanoic acid is sourced from PubChem (CID 56595570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).