3-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid

C12H16FNO4S — CID 123569085

IUPAC3-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid
SMILESCN(Cc1ccc(CCC(=O)O)cc1F)S(C)(=O)=O
InChIInChI=1S/C12H16FNO4S/c1-14(19(2,17)18)8-10-5-3-9(7-11(10)13)4-6-12(15)16/h3,5,7H,4,6,8H2,1-2H3,(H,15,16)
InChIKeyLRILGUGJTHQZMF-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.23
Rot. Bonds6

About 3-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid

3-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid (PubChem CID 123569085) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid
PubChem CID123569085
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name3-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid
SMILESCN(Cc1ccc(CCC(=O)O)cc1F)S(C)(=O)=O
InChIInChI=1S/C12H16FNO4S/c1-14(19(2,17)18)8-10-5-3-9(7-11(10)13)4-6-12(15)16/h3,5,7H,4,6,8H2,1-2H3,(H,15,16)
InChIKeyLRILGUGJTHQZMF-UHFFFAOYSA-N
XLogP1.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid (CID 123569085) is 3-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid is CN(Cc1ccc(CCC(=O)O)cc1F)S(C)(=O)=O.
What is the InChIKey of 3-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is LRILGUGJTHQZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-14(19(2,17)18)8-10-5-3-9(7-11(10)13)4-6-12(15)16/h3,5,7H,4,6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid?
3-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 123569085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).