3-[2-fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid

C19H17FO4S — CID 66562387

IUPAC3-[2-fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid
SMILESCS(=O)(=O)Cc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIInChI=1S/C19H17FO4S/c1-25(23,24)13-17-5-3-2-4-15(17)8-6-14-7-9-16(18(20)12-14)10-11-19(21)22/h2-5,7,9,12H,10-11,13H2,1H3,(H,21,22)
InChIKeyBWKPBFNKGMRIBB-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.79
Rot. Bonds5

About 3-[2-fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid

3-[2-fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid (PubChem CID 66562387) has the molecular formula C19H17FO4S and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-[2-fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid
PubChem CID66562387
Molecular FormulaC19H17FO4S
Molecular Weight360.41 g/mol
Exact Mass360.08
IUPAC Name3-[2-fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid
SMILESCS(=O)(=O)Cc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIInChI=1S/C19H17FO4S/c1-25(23,24)13-17-5-3-2-4-15(17)8-6-14-7-9-16(18(20)12-14)10-11-19(21)22/h2-5,7,9,12H,10-11,13H2,1H3,(H,21,22)
InChIKeyBWKPBFNKGMRIBB-UHFFFAOYSA-N
XLogP2.79
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[2-fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid (CID 66562387) is 3-[2-fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid is CS(=O)(=O)Cc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid?
The InChIKey is BWKPBFNKGMRIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO4S/c1-25(23,24)13-17-5-3-2-4-15(17)8-6-14-7-9-16(18(20)12-14)10-11-19(21)22/h2-5,7,9,12H,10-11,13H2,1H3,(H,21,22).
What are the key properties of 3-[2-fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid?
3-[2-fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid has a molecular weight of 360.41 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 66562387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).