2-methyl-2-(4-sulfamoylphenyl)propanoic acid

• ChemBase ID: 174163
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: c1c(ccc(c1)C(C(=O)O)(C)C)S(=O)(=O)N
• Canonical SMILES: OC(=O)C(c1ccc(cc1)S(=O)(=O)N)(C)C
• InChI: InChI=1S/C10H13NO4S/c1-10(2,9(12)13)7-3-5-8(6-4-7)16(11,14)15/h3-6H,1-2H3,(H,12,13)(H2,11,14,15)
• InChIKey: WGTDUMWGEIZVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(4-sulfamoylphenyl)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(4-sulfamoylphenyl)propanoic acid
• Synonyms: 4-(Aminosulfonyl)-α,α-dimethyl-benzeneacetic Acid; 2-Methyl-2-(4-sulfamoylphenyl)propionic Acid

Database IDs

• CAS Number: 374067-95-5
• PubChem SID: 164230073
• PubChem CID: 10911730

CALCULATED PROPERTIES

• Acid pKa: 3.3796763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79097736
• LogD (pH = 7.4): -2.0925164
• Log P: 1.3160255
• Molar Refractivity: 58.599 cm^3
• Polarizability: 23.552195 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Beige Solid
• Melting Point: 165-175°C

Safety Information

• Storage Condition: Refrigerator