(1-benzoylazetidin-3-yl)methanesulfonic acid

C11H13NO4S — CID 150251295

IUPAC(1-benzoylazetidin-3-yl)methanesulfonic acid
SMILESO=C(c1ccccc1)N1CC(CS(=O)(=O)O)C1
InChIInChI=1S/C11H13NO4S/c13-11(10-4-2-1-3-5-10)12-6-9(7-12)8-17(14,15)16/h1-5,9H,6-8H2,(H,14,15,16)
InChIKeyFZPNSZGOERWGGB-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.65
Rot. Bonds3

About (1-benzoylazetidin-3-yl)methanesulfonic acid

(1-benzoylazetidin-3-yl)methanesulfonic acid (PubChem CID 150251295) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (1-benzoylazetidin-3-yl)methanesulfonic acid.

Molecular Properties

Compound Name(1-benzoylazetidin-3-yl)methanesulfonic acid
PubChem CID150251295
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(1-benzoylazetidin-3-yl)methanesulfonic acid
SMILESO=C(c1ccccc1)N1CC(CS(=O)(=O)O)C1
InChIInChI=1S/C11H13NO4S/c13-11(10-4-2-1-3-5-10)12-6-9(7-12)8-17(14,15)16/h1-5,9H,6-8H2,(H,14,15,16)
InChIKeyFZPNSZGOERWGGB-UHFFFAOYSA-N
XLogP0.65
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 ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1-benzoylazetidin-3-yl)methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-benzoyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
CID 22336071
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
2-[1-(4-hydroxybenzoyl)azetidin-3-yl]acetic acid
CID 64603735
(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788
[3-(morpholin-4-ylsulfonylmethyl)piperidin-1-yl]-phenylmethanone
CID 122155789
2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 64603115
[(3S,5S)-3,5-dibenzylpiperazin-1-yl]-phenylmethanone
CID 102468577
(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
CID 54551842
phenyl-(3-pyrrolidin-1-ylsulfonylpiperidin-1-yl)methanone
CID 75474346
[3-(benzenesulfonylmethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110661896
[(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone
CID 162565865
[(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone
CID 54411802

Frequently Asked Questions

What is the IUPAC name of (1-benzoylazetidin-3-yl)methanesulfonic acid?
The IUPAC name of (1-benzoylazetidin-3-yl)methanesulfonic acid (CID 150251295) is (1-benzoylazetidin-3-yl)methanesulfonic acid.
What is the SMILES notation for (1-benzoylazetidin-3-yl)methanesulfonic acid?
The canonical SMILES for (1-benzoylazetidin-3-yl)methanesulfonic acid is O=C(c1ccccc1)N1CC(CS(=O)(=O)O)C1.
What is the InChIKey of (1-benzoylazetidin-3-yl)methanesulfonic acid?
The InChIKey is FZPNSZGOERWGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-11(10-4-2-1-3-5-10)12-6-9(7-12)8-17(14,15)16/h1-5,9H,6-8H2,(H,14,15,16).
What are the key properties of (1-benzoylazetidin-3-yl)methanesulfonic acid?
(1-benzoylazetidin-3-yl)methanesulfonic acid has a molecular weight of 255.29 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoylazetidin-3-yl)methanesulfonic acid is sourced from PubChem (CID 150251295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).