2-[N-(propan-2-yl)benzenesulfonamido]acetic acid

• ChemBase ID: 799223
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: C(C(=O)O)N(S(=O)(=O)c1ccccc1)C(C)C
• Canonical SMILES: CC(N(S(=O)(=O)c1ccccc1)CC(=O)O)C
• InChI: InChI=1S/C11H15NO4S/c1-9(2)12(8-11(13)14)17(15,16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,14)
• InChIKey: MKWBTPFWQKLHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(propan-2-yl)benzenesulfonamido]acetic acid
• IUPAC Traditional name: (N-isopropylbenzenesulfonamido)acetic acid
• Synonyms: 2-(N-isopropylphenylsulfonamido)acetic acid

Database IDs

• CAS Number: 1033194-55-6

CALCULATED PROPERTIES

• Acid pKa: 3.2525547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9497866
• LogD (pH = 7.4): -2.1577308
• Log P: 1.277995
• Molar Refractivity: 63.2613 cm^3
• Polarizability: 25.383562 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%