2-chloro-5-(morpholine-4-sulfonyl)aniline

• ChemBase ID: 49153
• Molecular Formular: C10H13ClN2O3S
• Molecular Mass: 276.73982
• Monoisotopic Mass: 276.03354097
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H13ClN2O3S/c11-9-2-1-8(7-10(9)12)17(14,15)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2
• InChIKey: GWICBNFRNOTAGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(morpholine-4-sulfonyl)aniline
• IUPAC Traditional name: 2-chloro-5-(morpholine-4-sulfonyl)aniline
• Synonyms: 2-Chloro-5-(morpholine-4-sulfonyl)-phenylamine; 2-Chloro-5-(4-morpholinylsulfonyl)aniline

Database IDs

• CAS Number: 99187-74-3
• MDL Number: MFCD02707949
• PubChem SID: 162053916
• PubChem CID: 3431157

CALCULATED PROPERTIES

• Acid pKa: 19.073189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58323205
• LogD (pH = 7.4): 0.5832468
• Log P: 0.583247
• Molar Refractivity: 66.589 cm^3
• Polarizability: 26.062788 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.367

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%