4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid

C13H17NO5S — CID 107215693

IUPAC4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid
SMILESCCC1(O)CN(S(=O)(=O)Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C13H17NO5S/c1-2-13(17)8-14(9-13)20(18,19)7-10-3-5-11(6-4-10)12(15)16/h3-6,17H,2,7-9H2,1H3,(H,15,16)
InChIKeyARZAWICNMUEYML-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.67
Rot. Bonds5

About 4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid

4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid (PubChem CID 107215693) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid
PubChem CID107215693
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid
SMILESCCC1(O)CN(S(=O)(=O)Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C13H17NO5S/c1-2-13(17)8-14(9-13)20(18,19)7-10-3-5-11(6-4-10)12(15)16/h3-6,17H,2,7-9H2,1H3,(H,15,16)
InChIKeyARZAWICNMUEYML-UHFFFAOYSA-N
XLogP0.67
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 106668383
3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid
CID 63149488
4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid
CID 62988331
4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbutanoic acid
CID 107215708
(4-ethylpiperazin-1-yl)-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methanone
CID 28637058
4-(butylsulfonylmethyl)benzoic acid
CID 43615606
4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid
CID 65105756
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid
CID 139014012
4-(piperidin-1-ylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 53286074
4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 107215661
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid?
The IUPAC name of 4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid (CID 107215693) is 4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid.
What is the SMILES notation for 4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid?
The canonical SMILES for 4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid is CCC1(O)CN(S(=O)(=O)Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid?
The InChIKey is ARZAWICNMUEYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-2-13(17)8-14(9-13)20(18,19)7-10-3-5-11(6-4-10)12(15)16/h3-6,17H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid?
4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid is sourced from PubChem (CID 107215693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).