2-[2-(propan-2-yloxy)ethanesulfonamido]acetic acid

• ChemBase ID: 286074
• Molecular Formular: C7H15NO5S
• Molecular Mass: 225.2627
• Monoisotopic Mass: 225.06709359
• SMILES: S(=O)(=O)(NCC(=O)O)CCOC(C)C
• Canonical SMILES: CC(OCCS(=O)(=O)NCC(=O)O)C
• InChI: InChI=1S/C7H15NO5S/c1-6(2)13-3-4-14(11,12)8-5-7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)
• InChIKey: HKNZJSOIUKMNGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yloxy)ethanesulfonamido]acetic acid
• IUPAC Traditional name: 2-isopropoxyethanesulfonamidoacetic acid
• Synonyms: 2-{[2-(propan-2-yloxy)ethane]sulfonamido}acetic acid

Database IDs

• MDL Number: MFCD21602702
• PubChem SID: 180671605
• PubChem CID: 72110930

CALCULATED PROPERTIES

• Acid pKa: 3.4751492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9705048
• LogD (pH = 7.4): -4.3368535
• Log P: -0.9549934
• Molar Refractivity: 49.3829 cm^3
• Polarizability: 20.352804 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 0.294

Product Information

• Purity: 95%