[3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol

C12H16BrNO3S — CID 175498696

IUPAC[3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol
SMILESCc1ccccc1S(=O)(=O)N1CC(CO)(CBr)C1
InChIInChI=1S/C12H16BrNO3S/c1-10-4-2-3-5-11(10)18(16,17)14-7-12(6-13,8-14)9-15/h2-5,15H,6-9H2,1H3
InChIKeyPMHCNZWOGIIXFN-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.37
Rot. Bonds4

About [3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol

[3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol (PubChem CID 175498696) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is [3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol.

Molecular Properties

Compound Name[3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol
PubChem CID175498696
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name[3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol
SMILESCc1ccccc1S(=O)(=O)N1CC(CO)(CBr)C1
InChIInChI=1S/C12H16BrNO3S/c1-10-4-2-3-5-11(10)18(16,17)14-7-12(6-13,8-14)9-15/h2-5,15H,6-9H2,1H3
InChIKeyPMHCNZWOGIIXFN-UHFFFAOYSA-N
XLogP1.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol?
The IUPAC name of [3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol (CID 175498696) is [3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol.
What is the SMILES notation for [3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol?
The canonical SMILES for [3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol is Cc1ccccc1S(=O)(=O)N1CC(CO)(CBr)C1.
What is the InChIKey of [3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol?
The InChIKey is PMHCNZWOGIIXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-10-4-2-3-5-11(10)18(16,17)14-7-12(6-13,8-14)9-15/h2-5,15H,6-9H2,1H3.
What are the key properties of [3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol?
[3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol has a molecular weight of 334.24 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol is sourced from PubChem (CID 175498696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).