3-(1-methylsulfonylazetidin-3-yl)benzoic acid

C11H13NO4S — CID 170992355

IUPAC3-(1-methylsulfonylazetidin-3-yl)benzoic acid
SMILESCS(=O)(=O)N1CC(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C11H13NO4S/c1-17(15,16)12-6-10(7-12)8-3-2-4-9(5-8)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
InChIKeyGNEAHSFATNSNPF-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.74
Rot. Bonds3

About 3-(1-methylsulfonylazetidin-3-yl)benzoic acid

3-(1-methylsulfonylazetidin-3-yl)benzoic acid (PubChem CID 170992355) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-(1-methylsulfonylazetidin-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(1-methylsulfonylazetidin-3-yl)benzoic acid
PubChem CID170992355
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3-(1-methylsulfonylazetidin-3-yl)benzoic acid
SMILESCS(=O)(=O)N1CC(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C11H13NO4S/c1-17(15,16)12-6-10(7-12)8-3-2-4-9(5-8)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
InChIKeyGNEAHSFATNSNPF-UHFFFAOYSA-N
XLogP0.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
3-[(3R)-1-cyclopropylsulfonylpiperidin-3-yl]benzoic acid
CID 97191593
3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 72918439
3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97187404
3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid
CID 97195906
1-[(3R)-3-(3-carboxyphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
CID 97209556
3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid
CID 125014260
3-[(3R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202781
3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202782
3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 72875109
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-(2,2-dimethylcyclopropyl)benzoic acid
CID 68730456

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfonylazetidin-3-yl)benzoic acid?
The IUPAC name of 3-(1-methylsulfonylazetidin-3-yl)benzoic acid (CID 170992355) is 3-(1-methylsulfonylazetidin-3-yl)benzoic acid.
What is the SMILES notation for 3-(1-methylsulfonylazetidin-3-yl)benzoic acid?
The canonical SMILES for 3-(1-methylsulfonylazetidin-3-yl)benzoic acid is CS(=O)(=O)N1CC(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-(1-methylsulfonylazetidin-3-yl)benzoic acid?
The InChIKey is GNEAHSFATNSNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-17(15,16)12-6-10(7-12)8-3-2-4-9(5-8)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14).
What are the key properties of 3-(1-methylsulfonylazetidin-3-yl)benzoic acid?
3-(1-methylsulfonylazetidin-3-yl)benzoic acid has a molecular weight of 255.29 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfonylazetidin-3-yl)benzoic acid is sourced from PubChem (CID 170992355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).