2-[1-[2-(3-propylsulfonylphenyl)ethynyl]naphthalen-2-yl]oxyacetic acid

C23H20O5S — CID 46865201

IUPAC2-[1-[2-(3-propylsulfonylphenyl)ethynyl]naphthalen-2-yl]oxyacetic acid
SMILESCCCS(=O)(=O)c1cccc(C#Cc2c(OCC(=O)O)ccc3ccccc23)c1
InChIInChI=1S/C23H20O5S/c1-2-14-29(26,27)19-8-5-6-17(15-19)10-12-21-20-9-4-3-7-18(20)11-13-22(21)28-16-23(24)25/h3-9,11,13,15H,2,14,16H2,1H3,(H,24,25)
InChIKeySARYVKGZRBTNKZ-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.89
Rot. Bonds6

About 2-[1-[2-(3-propylsulfonylphenyl)ethynyl]naphthalen-2-yl]oxyacetic acid

2-[1-[2-(3-propylsulfonylphenyl)ethynyl]naphthalen-2-yl]oxyacetic acid (PubChem CID 46865201) has the molecular formula C23H20O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[1-[2-(3-propylsulfonylphenyl)ethynyl]naphthalen-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-propylsulfonylphenyl)ethynyl]naphthalen-2-yl]oxyacetic acid
PubChem CID46865201
Molecular FormulaC23H20O5S
Molecular Weight408.48 g/mol
Exact Mass408.10
IUPAC Name2-[1-[2-(3-propylsulfonylphenyl)ethynyl]naphthalen-2-yl]oxyacetic acid
SMILESCCCS(=O)(=O)c1cccc(C#Cc2c(OCC(=O)O)ccc3ccccc23)c1
InChIInChI=1S/C23H20O5S/c1-2-14-29(26,27)19-8-5-6-17(15-19)10-12-21-20-9-4-3-7-18(20)11-13-22(21)28-16-23(24)25/h3-9,11,13,15H,2,14,16H2,1H3,(H,24,25)
InChIKeySARYVKGZRBTNKZ-UHFFFAOYSA-N
XLogP3.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.89
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-[1-[2-(3-propylsulfonylphenyl)ethynyl]naphthalen-2-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-(3-propylsulfonylphenyl)ethynyl]naphthalen-2-yl]oxyacetic acid (CID 46865201) is 2-[1-[2-(3-propylsulfonylphenyl)ethynyl]naphthalen-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-(3-propylsulfonylphenyl)ethynyl]naphthalen-2-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-(3-propylsulfonylphenyl)ethynyl]naphthalen-2-yl]oxyacetic acid is CCCS(=O)(=O)c1cccc(C#Cc2c(OCC(=O)O)ccc3ccccc23)c1.
What is the InChIKey of 2-[1-[2-(3-propylsulfonylphenyl)ethynyl]naphthalen-2-yl]oxyacetic acid?
The InChIKey is SARYVKGZRBTNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O5S/c1-2-14-29(26,27)19-8-5-6-17(15-19)10-12-21-20-9-4-3-7-18(20)11-13-22(21)28-16-23(24)25/h3-9,11,13,15H,2,14,16H2,1H3,(H,24,25).
What are the key properties of 2-[1-[2-(3-propylsulfonylphenyl)ethynyl]naphthalen-2-yl]oxyacetic acid?
2-[1-[2-(3-propylsulfonylphenyl)ethynyl]naphthalen-2-yl]oxyacetic acid has a molecular weight of 408.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-propylsulfonylphenyl)ethynyl]naphthalen-2-yl]oxyacetic acid is sourced from PubChem (CID 46865201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).