1-(3-bromobenzenesulfonyl)azetidine

• ChemBase ID: 290542
• Molecular Formular: C9H10BrNO2S
• Molecular Mass: 276.1502
• Monoisotopic Mass: 274.96156157
• SMILES: O=S(=O)(N1CCC1)c1cccc(Br)c1
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)N1CCC1
• InChI: InChI=1S/C9H10BrNO2S/c10-8-3-1-4-9(7-8)14(12,13)11-5-2-6-11/h1,3-4,7H,2,5-6H2
• InChIKey: WHXRPYCUEZEQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromobenzenesulfonyl)azetidine
• IUPAC Traditional name: 1-(3-bromobenzenesulfonyl)azetidine
• Synonyms: 1-((3-Bromophenyl)sulfonyl)azetidine

Database IDs

• CAS Number: 1133116-29-6
• PubChem SID: 180676073
• PubChem CID: 46739229

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6838162
• LogD (pH = 7.4): 1.6838162
• Log P: 1.6838162
• Molar Refractivity: 58.5285 cm^3
• Polarizability: 23.300455 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%