3-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzoic acid

• ChemBase ID: 249442
• Molecular Formular: C11H10N2O5S
• Molecular Mass: 282.2725
• Monoisotopic Mass: 282.03104243
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1onc(c1)NS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O5S/c1-7-5-10(12-18-7)13-19(16,17)9-4-2-3-8(6-9)11(14)15/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: XETUPPRSTFARBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzoic acid
• Synonyms: 3-{[(5-methylisoxazol-3-yl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD06655812
• PubChem SID: 164305352
• PubChem CID: 4962386

CALCULATED PROPERTIES

• Acid pKa: 3.7392037
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.61675686
• LogD (pH = 7.4): -2.8423624
• Log P: 1.2770582
• Molar Refractivity: 67.0516 cm^3
• Polarizability: 25.450659 Å^3
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.348

Product Information

• Purity: 95%