3-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 42498
• Molecular Formular: C11H13NO5S
• Molecular Mass: 271.28962
• Monoisotopic Mass: 271.05144352
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H13NO5S/c13-11(14)9-2-1-3-10(8-9)18(15,16)12-4-6-17-7-5-12/h1-3,8H,4-7H2,(H,13,14)
• InChIKey: LYGWBPDKDLWHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 3-(Morpholinosulfonyl)benzenecarboxylic acid; 3-(Morpholine-4-sulfonyl)-benzoic acid; 3-(morpholinosulfonyl)benzoic acid

Database IDs

• CAS Number: 299181-75-2
• MDL Number: MFCD00622729
• PubChem SID: 162047261
• PubChem CID: 257476

CALCULATED PROPERTIES

• Acid pKa: 3.7443624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.290234
• LogD (pH = 7.4): -2.8213415
• Log P: 0.46571118
• Molar Refractivity: 64.34 cm^3
• Polarizability: 25.391483 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 °C; 195°C; 198 - 200°C
• Hydrophobicity(logP): 1.201

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%; 95+%