3-(morpholine-4-sulfonyl)aniline

• ChemBase ID: 24577
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H14N2O3S/c11-9-2-1-3-10(8-9)16(13,14)12-4-6-15-7-5-12/h1-3,8H,4-7,11H2
• InChIKey: FKFOJDYRQYJURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-sulfonyl)aniline
• IUPAC Traditional name: 3-(morpholine-4-sulfonyl)aniline
• Synonyms: 3-(morpholinosulfonyl)aniline; 3-(Morpholin-4-ylsulfonyl)aniline; 3-(Morpholinosulphonyl)aniline 97%; 3-(Morpholine-4-sulfonyl)-phenylamine

Database IDs

• CAS Number: 22184-97-0
• MDL Number: MFCD02090909
• PubChem SID: 160987884
• PubChem CID: 559410

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.021097554
• LogD (pH = 7.4): -0.020801466
• Log P: -0.020797689
• Molar Refractivity: 61.7842 cm^3
• Polarizability: 24.120419 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.556

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%