5-[(3,3-diphenylpropyl)sulfamoyl]-2-methylbenzoic acid

• ChemBase ID: 240711
• Molecular Formular: C23H23NO4S
• Molecular Mass: 409.49802
• Monoisotopic Mass: 409.13477922
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)NCCC(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23NO4S/c1-17-12-13-20(16-22(17)23(25)26)29(27,28)24-15-14-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,21,24H,14-15H2,1H3,(H,25,26)
• InChIKey: XMLWZCBHDDZTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,3-diphenylpropyl)sulfamoyl]-2-methylbenzoic acid
• IUPAC Traditional name: 5-[(3,3-diphenylpropyl)sulfamoyl]-2-methylbenzoic acid
• Synonyms: 5-(3,3-Diphenyl-propylsulfamoyl)-2-methyl-benzoic acid

Database IDs

• MDL Number: MFCD06363745
• PubChem SID: 164296621
• PubChem CID: 2555967

CALCULATED PROPERTIES

• Acid pKa: 3.6264544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9826477
• LogD (pH = 7.4): 1.5185037
• Log P: 4.852483
• Molar Refractivity: 114.0222 cm^3
• Polarizability: 44.39661 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.245

Product Information

• Purity: 95%