1-(4-bromobenzenesulfonyl)azetidine

• ChemBase ID: 90038
• Molecular Formular: C9H10BrNO2S
• Molecular Mass: 276.1502
• Monoisotopic Mass: 274.96156157
• SMILES: Brc1ccc(cc1)S(=O)(=O)N1CCC1
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)N1CCC1
• InChI: InChI=1S/C9H10BrNO2S/c10-8-2-4-9(5-3-8)14(12,13)11-6-1-7-11/h2-5H,1,6-7H2
• InChIKey: MDIDQNAFUFFXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzenesulfonyl)azetidine
• IUPAC Traditional name: 1-(4-bromobenzenesulfonyl)azetidine
• Synonyms: 1-[(4-Bromophenyl)sulphonyl]azetane; 1-[(Azetidin-1-yl)sulphonyl]-4-bromobenzene; Azetidin-1-yl 4-bromophenyl sulphone; 1-[(4-Bromophenyl)sulphonyl]azetidine 96%; 1-(4-BROMOPHENYLSULFONYL)AZETIDINE

Database IDs

• CAS Number: 530081-57-3
• MDL Number: MFCD07363814
• PubChem SID: 162076893
• PubChem CID: 7213242

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: 23.300184 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: Harmful/Light Sensitive

Product Information

• Purity: 98%