[3-(bromomethyl)-1-(4-methylbenzenesulfonyl)azetidin-3-yl]methanol

• ChemBase ID: 65350
• Molecular Formular: C12H16BrNO3S
• Molecular Mass: 334.22934
• Monoisotopic Mass: 333.00342638
• SMILES: C(C1(CBr)CN(C1)S(=O)(=O)c1ccc(cc1)C)O
• Canonical SMILES: OCC1(CBr)CN(C1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H16BrNO3S/c1-10-2-4-11(5-3-10)18(16,17)14-7-12(6-13,8-14)9-15/h2-5,15H,6-9H2,1H3
• InChIKey: KQQMWQUXNMGDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(bromomethyl)-1-(4-methylbenzenesulfonyl)azetidin-3-yl]methanol
• IUPAC Traditional name: [3-(bromomethyl)-1-(4-methylbenzenesulfonyl)azetidin-3-yl]methanol
• Synonyms: (3-(Bromomethyl)-1-(p-toluenesulfonyl)-azetidin-3-yl)methanol

Database IDs

• CAS Number: 1041026-55-4
• MDL Number: MFCD18782897
• PubChem SID: 162031089
• PubChem CID: 56776986

CALCULATED PROPERTIES

• Acid pKa: 15.000752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3787049
• LogD (pH = 7.4): 1.3787048
• Log P: 1.3787049
• Molar Refractivity: 74.2901 cm^3
• Polarizability: 29.27238 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%