2-[3-phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid

C25H22O5S — CID 57393949

IUPAC2-[3-phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
SMILESCCCS(=O)(=O)c1cccc(C#Cc2c(OCC(=O)O)cccc2-c2ccccc2)c1
InChIInChI=1S/C25H22O5S/c1-2-16-31(28,29)21-11-6-8-19(17-21)14-15-23-22(20-9-4-3-5-10-20)12-7-13-24(23)30-18-25(26)27/h3-13,17H,2,16,18H2,1H3,(H,26,27)
InChIKeyPPNULZYRSSLFSN-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.40
Rot. Bonds7

About 2-[3-phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid

2-[3-phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid (PubChem CID 57393949) has the molecular formula C25H22O5S and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-[3-phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
PubChem CID57393949
Molecular FormulaC25H22O5S
Molecular Weight434.51 g/mol
Exact Mass434.12
IUPAC Name2-[3-phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
SMILESCCCS(=O)(=O)c1cccc(C#Cc2c(OCC(=O)O)cccc2-c2ccccc2)c1
InChIInChI=1S/C25H22O5S/c1-2-16-31(28,29)21-11-6-8-19(17-21)14-15-23-22(20-9-4-3-5-10-20)12-7-13-24(23)30-18-25(26)27/h3-13,17H,2,16,18H2,1H3,(H,26,27)
InChIKeyPPNULZYRSSLFSN-UHFFFAOYSA-N
XLogP4.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.40
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-[3-phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid (CID 57393949) is 2-[3-phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid is CCCS(=O)(=O)c1cccc(C#Cc2c(OCC(=O)O)cccc2-c2ccccc2)c1.
What is the InChIKey of 2-[3-phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The InChIKey is PPNULZYRSSLFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O5S/c1-2-16-31(28,29)21-11-6-8-19(17-21)14-15-23-22(20-9-4-3-5-10-20)12-7-13-24(23)30-18-25(26)27/h3-13,17H,2,16,18H2,1H3,(H,26,27).
What are the key properties of 2-[3-phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
2-[3-phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid has a molecular weight of 434.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 57393949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).