4-methoxy-3-[(3-methyl-1,2-oxazol-5-yl)methanesulfonyl]benzoic acid

• ChemBase ID: 263162
• Molecular Formular: C13H13NO6S
• Molecular Mass: 311.31042
• Monoisotopic Mass: 311.04635814
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)Cc1onc(c1)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cc1onc(c1)C)C(=O)O
• InChI: InChI=1S/C13H13NO6S/c1-8-5-10(20-14-8)7-21(17,18)12-6-9(13(15)16)3-4-11(12)19-2/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: QXOHUSOJDPRZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(3-methyl-1,2-oxazol-5-yl)methanesulfonyl]benzoic acid
• IUPAC Traditional name: 4-methoxy-3-[(3-methyl-1,2-oxazol-5-yl)methanesulfonyl]benzoic acid
• Synonyms: 4-methoxy-3-{[(3-methyl-1,2-oxazol-5-yl)methane]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD13195992
• PubChem SID: 164319072
• PubChem CID: 43140668

CALCULATED PROPERTIES

• Acid pKa: 4.080935
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8260154
• LogD (pH = 7.4): -2.504853
• Log P: 0.606045
• Molar Refractivity: 73.808 cm^3
• Polarizability: 28.666655 Å^3
• Polar Surface Area: 106.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 0.115

Product Information

• Purity: 95%