3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid

C13H15NO5S — CID 107215477

IUPAC3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CC(O)(C3CC3)C2)c1
InChIInChI=1S/C13H15NO5S/c15-12(16)9-2-1-3-11(6-9)20(18,19)14-7-13(17,8-14)10-4-5-10/h1-3,6,10,17H,4-5,7-8H2,(H,15,16)
InChIKeyRCSNQXCXYUTJOH-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.53
Rot. Bonds4

About 3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid

3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid (PubChem CID 107215477) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
PubChem CID107215477
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CC(O)(C3CC3)C2)c1
InChIInChI=1S/C13H15NO5S/c15-12(16)9-2-1-3-11(6-9)20(18,19)14-7-13(17,8-14)10-4-5-10/h1-3,6,10,17H,4-5,7-8H2,(H,15,16)
InChIKeyRCSNQXCXYUTJOH-UHFFFAOYSA-N
XLogP0.53
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
CID 141107133
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3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
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1-(3-amino-4-chlorophenyl)sulfonyl-3-cyclopropylazetidin-3-ol
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3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
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3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 6487028
3-(3-cyclopropyl-3-hydroxyazetidine-1-carbonyl)-N-methylbenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid (CID 107215477) is 3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CC(O)(C3CC3)C2)c1.
What is the InChIKey of 3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid?
The InChIKey is RCSNQXCXYUTJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-12(16)9-2-1-3-11(6-9)20(18,19)14-7-13(17,8-14)10-4-5-10/h1-3,6,10,17H,4-5,7-8H2,(H,15,16).
What are the key properties of 3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid?
3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid has a molecular weight of 297.33 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 107215477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).