4-(morpholine-4-sulfonyl)benzoyl chloride

• ChemBase ID: 116327
• Molecular Formular: C11H12ClNO4S
• Molecular Mass: 289.73528
• Monoisotopic Mass: 289.01755655
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(C(=O)Cl)cc1
• Canonical SMILES: ClC(=O)c1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H12ClNO4S/c12-11(14)9-1-3-10(4-2-9)18(15,16)13-5-7-17-8-6-13/h1-4H,5-8H2
• InChIKey: UKILBGHYXVLCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholine-4-sulfonyl)benzoyl chloride
• IUPAC Traditional name: 4-(morpholine-4-sulfonyl)benzoyl chloride
• Synonyms: 4-(Morpholine-4-sulfonyl)-benzoyl chloride

Database IDs

• MDL Number: MFCD09702532
• PubChem SID: 162101805
• PubChem CID: 20982744

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.99904084
• LogD (pH = 7.4): 0.99904084
• Log P: 0.99904084
• Molar Refractivity: 68.1985 cm^3
• Polarizability: 26.818619 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.795

Product Information

• Purity: 95+%