2-[2-(tert-butylsulfamoyl)-5-methoxyphenyl]acetic acid

• ChemBase ID: 259771
• Molecular Formular: C13H19NO5S
• Molecular Mass: 301.35866
• Monoisotopic Mass: 301.09839371
• SMILES: S(=O)(=O)(c1c(CC(=O)O)cc(cc1)OC)NC(C)(C)C
• Canonical SMILES: COc1ccc(c(c1)CC(=O)O)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C13H19NO5S/c1-13(2,3)14-20(17,18)11-6-5-10(19-4)7-9(11)8-12(15)16/h5-7,14H,8H2,1-4H3,(H,15,16)
• InChIKey: JWAGHPJKGSGSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(tert-butylsulfamoyl)-5-methoxyphenyl]acetic acid
• IUPAC Traditional name: [2-(tert-butylsulfamoyl)-5-methoxyphenyl]acetic acid
• Synonyms: 2-[2-(tert-butylsulfamoyl)-5-methoxyphenyl]acetic acid

Database IDs

• MDL Number: MFCD09046372
• PubChem SID: 164315681
• PubChem CID: 16774002

CALCULATED PROPERTIES

• Acid pKa: 3.5605195
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5964382
• LogD (pH = 7.4): -2.019864
• Log P: 1.3369893
• Molar Refractivity: 74.689 cm^3
• Polarizability: 29.756668 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.708

Product Information

• Purity: 95%