3-[(3,3-diphenylpropyl)sulfamoyl]benzoic acid

• ChemBase ID: 240685
• Molecular Formular: C22H21NO4S
• Molecular Mass: 395.47144
• Monoisotopic Mass: 395.11912916
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)NCCC(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21NO4S/c24-22(25)19-12-7-13-20(16-19)28(26,27)23-15-14-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,21,23H,14-15H2,(H,24,25)
• InChIKey: HMMTYZGNGKIIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,3-diphenylpropyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(3,3-diphenylpropyl)sulfamoyl]benzoic acid
• Synonyms: 3-{[(3,3-diphenylpropyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD06363746
• PubChem SID: 164296595
• PubChem CID: 2555971

CALCULATED PROPERTIES

• Acid pKa: 3.7454014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.584114
• LogD (pH = 7.4): 1.0518745
• Log P: 4.3390617
• Molar Refractivity: 108.981 cm^3
• Polarizability: 42.631165 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.046

Product Information

• Purity: 95%