3-(tert-butylsulfamoyl)-4-methoxybenzoic acid

• ChemBase ID: 237324
• Molecular Formular: C12H17NO5S
• Molecular Mass: 287.33208
• Monoisotopic Mass: 287.08274365
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NC(C)(C)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC(C)(C)C)C(=O)O
• InChI: InChI=1S/C12H17NO5S/c1-12(2,3)13-19(16,17)10-7-8(11(14)15)5-6-9(10)18-4/h5-7,13H,1-4H3,(H,14,15)
• InChIKey: TURYCNVSEWGTMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylsulfamoyl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(tert-butylsulfamoyl)-4-methoxybenzoic acid
• Synonyms: 3-[(tert-butylamino)sulfonyl]-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD06348997
• PubChem SID: 164293234
• PubChem CID: 4464061

CALCULATED PROPERTIES

• Acid pKa: 4.0575686
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.097495265
• LogD (pH = 7.4): -1.7703948
• Log P: 1.3568239
• Molar Refractivity: 70.6376 cm^3
• Polarizability: 27.90878 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.985

Product Information

• Purity: 95%