4-(4-bromobenzenesulfonyl)morpholine

• ChemBase ID: 89971
• Molecular Formular: C10H12BrNO3S
• Molecular Mass: 306.17618
• Monoisotopic Mass: 304.97212625
• SMILES: Brc1ccc(cc1)S(=O)(=O)N1CCOCC1
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H12BrNO3S/c11-9-1-3-10(4-2-9)16(13,14)12-5-7-15-8-6-12/h1-4H,5-8H2
• InChIKey: JWJRLABLXQZFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromobenzenesulfonyl)morpholine
• IUPAC Traditional name: 4-(4-bromobenzenesulfonyl)morpholine
• Synonyms: 4-[(4-Bromophenyl)sulphonyl]morpholine 98%; 4-(4-BROMOPHENYLSULFONYL)MORPHOLINE

Database IDs

• CAS Number: 834-67-3
• MDL Number: MFCD00194739
• PubChem SID: 162076826
• PubChem CID: 253128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5768809
• LogD (pH = 7.4): 1.5768809
• Log P: 1.5768809
• Molar Refractivity: 64.7066 cm^3
• Polarizability: 25.878124 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%