5-[(diphenylmethyl)sulfamoyl]-2-methylbenzoic acid

• ChemBase ID: 241072
• Molecular Formular: C21H19NO4S
• Molecular Mass: 381.44486
• Monoisotopic Mass: 381.10347909
• SMILES: S(=O)(=O)(NC(c1ccccc1)c1ccccc1)c1cc(C(=O)O)c(cc1)C
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H19NO4S/c1-15-12-13-18(14-19(15)21(23)24)27(25,26)22-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,20,22H,1H3,(H,23,24)
• InChIKey: ZBYCTOQAJCFYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(diphenylmethyl)sulfamoyl]-2-methylbenzoic acid
• IUPAC Traditional name: 5-(diphenylmethylsulfamoyl)-2-methylbenzoic acid
• Synonyms: 5-[(benzhydrylamino)sulfonyl]-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD06364489
• PubChem SID: 164296982
• PubChem CID: 2561831

CALCULATED PROPERTIES

• Polarizability: 40.71052 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.6261292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6125207
• LogD (pH = 7.4): 1.1485391
• Log P: 4.4826703
• Molar Refractivity: 104.3054 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.447

Product Information

• Purity: 95%