4-methyl-3-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 228541
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)N1CCOCC1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C12H15NO5S/c1-9-2-3-10(12(14)15)8-11(9)19(16,17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
• InChIKey: XWGOGAHEPWTCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-methyl-3-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 4-Methyl-3-(morpholine-4-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD00492976
• PubChem SID: 164284451
• PubChem CID: 767897

CALCULATED PROPERTIES

• Acid pKa: 3.9744983
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.55484796
• LogD (pH = 7.4): -2.1943815
• Log P: 0.97913253
• Molar Refractivity: 69.3812 cm^3
• Polarizability: 27.142782 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.7

Product Information

• Purity: 95%