4-(morpholine-4-carbonyl)benzene-1-sulfonyl chloride

• ChemBase ID: 256755
• Molecular Formular: C11H12ClNO4S
• Molecular Mass: 289.73528
• Monoisotopic Mass: 289.01755655
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCOCC2)cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)Cl)N1CCOCC1
• InChI: InChI=1S/C11H12ClNO4S/c12-18(15,16)10-3-1-9(2-4-10)11(14)13-5-7-17-8-6-13/h1-4H,5-8H2
• InChIKey: ALPHHUKKEOVCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholine-4-carbonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(morpholine-4-carbonyl)benzenesulfonyl chloride
• Synonyms: 4-(morpholin-4-ylcarbonyl)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09812027
• PubChem SID: 164312665
• PubChem CID: 18072684

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9990406
• LogD (pH = 7.4): 0.99904084
• Log P: 0.99904084
• Molar Refractivity: 68.1985 cm^3
• Polarizability: 26.660627 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): -1.2

Product Information

• Purity: 95%