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

C21H19NO5S — CID 56595443

IUPAC2-[4-cyano-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
SMILESCCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(C#N)ccc2OCC(=O)O)c1
InChIInChI=1S/C21H19NO5S/c1-3-10-28(25,26)19-8-4-15(2)17(12-19)6-7-18-11-16(13-22)5-9-20(18)27-14-21(23)24/h4-5,8-9,11-12H,3,10,14H2,1-2H3,(H,23,24)
InChIKeyJLZMULUDSUQGSP-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.91
Rot. Bonds6

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

2-[4-cyano-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid (PubChem CID 56595443) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[4-cyano-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
PubChem CID56595443
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name2-[4-cyano-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
SMILESCCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(C#N)ccc2OCC(=O)O)c1
InChIInChI=1S/C21H19NO5S/c1-3-10-28(25,26)19-8-4-15(2)17(12-19)6-7-18-11-16(13-22)5-9-20(18)27-14-21(23)24/h4-5,8-9,11-12H,3,10,14H2,1-2H3,(H,23,24)
InChIKeyJLZMULUDSUQGSP-UHFFFAOYSA-N
XLogP2.91
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyano-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-cyano-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid (CID 56595443) is 2-[4-cyano-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-cyano-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-cyano-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid is CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(C#N)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-cyano-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The InChIKey is JLZMULUDSUQGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-3-10-28(25,26)19-8-4-15(2)17(12-19)6-7-18-11-16(13-22)5-9-20(18)27-14-21(23)24/h4-5,8-9,11-12H,3,10,14H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-cyano-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
2-[4-cyano-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid has a molecular weight of 397.45 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 56595443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).