2-(morpholine-4-sulfonyl)benzaldehyde

• ChemBase ID: 77512
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(N1CCOCC1)c1c(cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H13NO4S/c13-9-10-3-1-2-4-11(10)17(14,15)12-5-7-16-8-6-12/h1-4,9H,5-8H2
• InChIKey: GSDGTTZDQFKUBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholine-4-sulfonyl)benzaldehyde
• IUPAC Traditional name: 2-(morpholine-4-sulfonyl)benzaldehyde
• Synonyms: 2-(Morpholin-4-ylsulphonyl)benzaldehyde 97%; 2-(morpholinosulfonyl)benzaldehyde; 2-(morpholine-4-sulfonyl)benzaldehyde

Database IDs

• CAS Number: 862500-24-1
• MDL Number: MFCD09817561
• PubChem SID: 162042384
• PubChem CID: 24229770

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 0.5206306
• LogD (pH = 7.4): 0.5206306
• Log P: 0.5206306
• Molar Refractivity: 63.6678 cm^3
• Polarizability: 24.896935 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C; 98-100.5°C
• Hydrophobicity(logP): 0.856

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%