2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid

C12H14FNO5S — CID 107215642

IUPAC2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)N2CC(C)(O)C2)cc(C(=O)O)c1F
InChIInChI=1S/C12H14FNO5S/c1-7-3-8(4-9(10(7)13)11(15)16)20(18,19)14-5-12(2,17)6-14/h3-4,17H,5-6H2,1-2H3,(H,15,16)
InChIKeyVTQWELATEJSOTD-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.59
Rot. Bonds3

About 2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid

2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid (PubChem CID 107215642) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid
PubChem CID107215642
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)N2CC(C)(O)C2)cc(C(=O)O)c1F
InChIInChI=1S/C12H14FNO5S/c1-7-3-8(4-9(10(7)13)11(15)16)20(18,19)14-5-12(2,17)6-14/h3-4,17H,5-6H2,1-2H3,(H,15,16)
InChIKeyVTQWELATEJSOTD-UHFFFAOYSA-N
XLogP0.59
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[Bis(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 4280
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2-Fluoro-5-(piperidine-1-sulfonyl)benzoic acid
CID 3245251
3-(Diethylsulfamoyl)benzoic acid
CID 794595
3-(N,N-dimethylsulfamoyl)benzoic acid
CID 4985762
3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzoic acid
CID 71449925
3-(Diethylsulfamoyl)-4-fluorobenzoic acid
CID 692480
4-Fluoro-3-(1-piperidinylsulfonyl)benzoic acid
CID 683252
5-(Ethylsulfamoyl)-2-fluorobenzoic acid
CID 1252098
3-[Methyl(propan-2-yl)sulfamoyl]benzoic acid
CID 2103950
4-Fluoro-3-(pyrrolidine-1-sulfonyl)benzoic acid
CID 4523155
5-Dimethylsulfamoyl-2-fluoro-benzoic acid
CID 2492679

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid?
The IUPAC name of 2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid (CID 107215642) is 2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid?
The canonical SMILES for 2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid is Cc1cc(S(=O)(=O)N2CC(C)(O)C2)cc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid?
The InChIKey is VTQWELATEJSOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-7-3-8(4-9(10(7)13)11(15)16)20(18,19)14-5-12(2,17)6-14/h3-4,17H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid?
2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid has a molecular weight of 303.31 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid is sourced from PubChem (CID 107215642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).