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

C21H21ClO5S — CID 56595571

IUPAC2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid
SMILESCCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OC(C)C(=O)O)c1
InChIInChI=1S/C21H21ClO5S/c1-4-11-28(25,26)19-9-5-14(2)16(13-19)6-7-17-12-18(22)8-10-20(17)27-15(3)21(23)24/h5,8-10,12-13,15H,4,11H2,1-3H3,(H,23,24)
InChIKeyHVZVVLLBSIGRPP-UHFFFAOYSA-N
MW420.91 g/mol
LogP4.08
Rot. Bonds6

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

2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid (PubChem CID 56595571) has the molecular formula C21H21ClO5S and a molecular weight of 420.91 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid
PubChem CID56595571
Molecular FormulaC21H21ClO5S
Molecular Weight420.91 g/mol
Exact Mass420.08
IUPAC Name2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid
SMILESCCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OC(C)C(=O)O)c1
InChIInChI=1S/C21H21ClO5S/c1-4-11-28(25,26)19-9-5-14(2)16(13-19)6-7-17-12-18(22)8-10-20(17)27-15(3)21(23)24/h5,8-10,12-13,15H,4,11H2,1-3H3,(H,23,24)
InChIKeyHVZVVLLBSIGRPP-UHFFFAOYSA-N
XLogP4.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 54.08
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-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid (CID 56595571) is 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid is CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OC(C)C(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid?
The InChIKey is HVZVVLLBSIGRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO5S/c1-4-11-28(25,26)19-9-5-14(2)16(13-19)6-7-17-12-18(22)8-10-20(17)27-15(3)21(23)24/h5,8-10,12-13,15H,4,11H2,1-3H3,(H,23,24).
What are the key properties of 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid?
2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid has a molecular weight of 420.91 g/mol, XLogP of 4.08, 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-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]propanoic acid is sourced from PubChem (CID 56595571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).