2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid

C12H16FNO4S — CID 70847667

IUPAC2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN(C)S(C)(=O)=O)c(F)c1
InChIInChI=1S/C12H16FNO4S/c1-8(12(15)16)9-4-5-10(11(13)6-9)7-14(2)19(3,17)18/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyLXEHFWTZCKAOLY-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.41
Rot. Bonds5

About 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid

2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid (PubChem CID 70847667) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid
PubChem CID70847667
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN(C)S(C)(=O)=O)c(F)c1
InChIInChI=1S/C12H16FNO4S/c1-8(12(15)16)9-4-5-10(11(13)6-9)7-14(2)19(3,17)18/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyLXEHFWTZCKAOLY-UHFFFAOYSA-N
XLogP1.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid (CID 70847667) is 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CN(C)S(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is LXEHFWTZCKAOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-8(12(15)16)9-4-5-10(11(13)6-9)7-14(2)19(3,17)18/h4-6,8H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid?
2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 70847667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).