5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid

C12H16FNO4S — CID 79859341

IUPAC5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid
SMILESCN(CCS(C)(=O)=O)Cc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-14(5-6-19(2,17)18)8-9-3-4-10(13)7-11(9)12(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyHPQCNDDLGBIJFS-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.00
Rot. Bonds6

About 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid

5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid (PubChem CID 79859341) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid
PubChem CID79859341
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid
SMILESCN(CCS(C)(=O)=O)Cc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-14(5-6-19(2,17)18)8-9-3-4-10(13)7-11(9)12(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyHPQCNDDLGBIJFS-UHFFFAOYSA-N
XLogP1.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid (CID 79859341) is 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid is CN(CCS(C)(=O)=O)Cc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid?
The InChIKey is HPQCNDDLGBIJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-14(5-6-19(2,17)18)8-9-3-4-10(13)7-11(9)12(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid?
5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 79859341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).