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

C20H19ClO5S — CID 46853755

IUPAC2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
SMILESCCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C20H19ClO5S/c1-3-10-27(24,25)18-8-4-14(2)15(12-18)5-6-16-11-17(21)7-9-19(16)26-13-20(22)23/h4,7-9,11-12H,3,10,13H2,1-2H3,(H,22,23)
InChIKeyQFQUBMNSUVCILE-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.70
Rot. Bonds6

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

2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid (PubChem CID 46853755) has the molecular formula C20H19ClO5S and a molecular weight of 406.89 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
PubChem CID46853755
Molecular FormulaC20H19ClO5S
Molecular Weight406.89 g/mol
Exact Mass406.06
IUPAC Name2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
SMILESCCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C20H19ClO5S/c1-3-10-27(24,25)18-8-4-14(2)15(12-18)5-6-16-11-17(21)7-9-19(16)26-13-20(22)23/h4,7-9,11-12H,3,10,13H2,1-2H3,(H,22,23)
InChIKeyQFQUBMNSUVCILE-UHFFFAOYSA-N
XLogP3.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.70
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]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid (CID 46853755) is 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid is CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The InChIKey is QFQUBMNSUVCILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO5S/c1-3-10-27(24,25)18-8-4-14(2)15(12-18)5-6-16-11-17(21)7-9-19(16)26-13-20(22)23/h4,7-9,11-12H,3,10,13H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid has a molecular weight of 406.89 g/mol, XLogP of 3.70, 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]acetic acid is sourced from PubChem (CID 46853755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).