2-{[4-(propan-2-yloxy)phenyl]sulfamoyl}acetic acid

• ChemBase ID: 261227
• Molecular Formular: C11H15NO5S
• Molecular Mass: 273.3055
• Monoisotopic Mass: 273.06709359
• SMILES: S(=O)(=O)(CC(=O)O)Nc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)NS(=O)(=O)CC(=O)O)C
• InChI: InChI=1S/C11H15NO5S/c1-8(2)17-10-5-3-9(4-6-10)12-18(15,16)7-11(13)14/h3-6,8,12H,7H2,1-2H3,(H,13,14)
• InChIKey: JMZXIPFZQVYFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(propan-2-yloxy)phenyl]sulfamoyl}acetic acid
• IUPAC Traditional name: [(4-isopropoxyphenyl)sulfamoyl]acetic acid
• Synonyms: 2-{[4-(propan-2-yloxy)phenyl]sulfamoyl}acetic acid

Database IDs

• MDL Number: MFCD10690354
• PubChem SID: 164317137
• PubChem CID: 43123131

CALCULATED PROPERTIES

• Acid pKa: 3.0479302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5219809
• LogD (pH = 7.4): -2.5713406
• Log P: 0.8966477
• Molar Refractivity: 64.8278 cm^3
• Polarizability: 26.1389 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.582

Product Information

• Purity: 95%