2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid

C11H10FNO3S — CID 107906923

IUPAC2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid
SMILESCC(C(=O)O)S(=O)Cc1cc(F)ccc1C#N
InChIInChI=1S/C11H10FNO3S/c1-7(11(14)15)17(16)6-9-4-10(12)3-2-8(9)5-13/h2-4,7H,6H2,1H3,(H,14,15)
InChIKeyVOKPIDKWYWMBDZ-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.42
Rot. Bonds4

About 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid

2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid (PubChem CID 107906923) has the molecular formula C11H10FNO3S and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid
PubChem CID107906923
Molecular FormulaC11H10FNO3S
Molecular Weight255.27 g/mol
Exact Mass255.04
IUPAC Name2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid
SMILESCC(C(=O)O)S(=O)Cc1cc(F)ccc1C#N
InChIInChI=1S/C11H10FNO3S/c1-7(11(14)15)17(16)6-9-4-10(12)3-2-8(9)5-13/h2-4,7H,6H2,1H3,(H,14,15)
InChIKeyVOKPIDKWYWMBDZ-UHFFFAOYSA-N
XLogP1.42
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile
CID 107909602
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 114014556
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
2-(2-cyano-4-fluorophenyl)propanoic acid
CID 130135521
4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile
CID 107909333
2-[(3-fluorophenyl)methylsulfinyl]propanoic acid
CID 60981912
(2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid
CID 64769673
4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 64768912
2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909381
4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile
CID 107909404
4-fluoro-2-(propan-2-yloxymethyl)benzonitrile
CID 107903297
2-[(2,6-dichlorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909421

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid (CID 107906923) is 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid is CC(C(=O)O)S(=O)Cc1cc(F)ccc1C#N.
What is the InChIKey of 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid?
The InChIKey is VOKPIDKWYWMBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3S/c1-7(11(14)15)17(16)6-9-4-10(12)3-2-8(9)5-13/h2-4,7H,6H2,1H3,(H,14,15).
What are the key properties of 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid?
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid has a molecular weight of 255.27 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 107906923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).