2-hydroxy-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 228475
• Molecular Formular: C11H13NO6S
• Molecular Mass: 287.28902
• Monoisotopic Mass: 287.04635814
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)O)c(cc1)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H13NO6S/c13-10-2-1-8(7-9(10)11(14)15)19(16,17)12-3-5-18-6-4-12/h1-2,7,13H,3-6H2,(H,14,15)
• InChIKey: IVYVLEQZZGWQTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 2-hydroxy-5-(morpholin-4-ylsulfonyl)benzoic acid; 2-Hydroxy-5-(morpholine-4-sulfonyl)-benzoic acid

Database IDs

• CAS Number: 91134-85-9
• MDL Number: MFCD00539987
• PubChem SID: 164284385
• PubChem CID: 761206

CALCULATED PROPERTIES

• Acid pKa: 2.4353924
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.124798
• LogD (pH = 7.4): -2.701765
• Log P: 0.8121458
• Molar Refractivity: 66.3209 cm^3
• Polarizability: 26.068174 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 1.69

Product Information

• Purity: 95%