3-[4-(cyclopropylsulfamoyl)phenyl]propanoic acid

• ChemBase ID: 18888
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(NC1CC1)c1ccc(cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C12H15NO4S/c14-12(15)8-3-9-1-6-11(7-2-9)18(16,17)13-10-4-5-10/h1-2,6-7,10,13H,3-5,8H2,(H,14,15)
• InChIKey: YXBAMCSTGJZXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(cyclopropylsulfamoyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(cyclopropylsulfamoyl)phenyl]propanoic acid
• Synonyms: 3-(4-Cyclopropylsulfamoyl-phenyl)-propionic acid; 3-{4-[(cyclopropylamino)sulfonyl]phenyl}propanoic acid

Database IDs

• MDL Number: MFCD08445723
• PubChem SID: 160982195
• PubChem CID: 16767791

CALCULATED PROPERTIES

• Acid pKa: 3.3479393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.786443
• LogD (pH = 7.4): -2.065328
• Log P: 1.3508341
• Molar Refractivity: 66.2324 cm^3
• Polarizability: 26.497425 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.036

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%