3-{[ethyl(phenyl)amino]methyl}benzene-1-sulfonic acid

• ChemBase ID: 108008
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: CCN(Cc1cccc(c1)S(=O)(=O)O)c1ccccc1
• Canonical SMILES: CCN(c1ccccc1)Cc1cccc(c1)S(=O)(=O)O
• InChI: InChI=1S/C15H17NO3S/c1-2-16(14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)
• InChIKey: BQGRVFPPZJPWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[ethyl(phenyl)amino]methyl}benzene-1-sulfonic acid
• IUPAC Traditional name: 3-{[ethyl(phenyl)amino]methyl}benzenesulfonic acid
• Synonyms: α-(N-ETHYLANILINO)-m-TOLUENESULFONIC ACID TECHNICAL GRADE; 3-((Ethyl(phenyl)amino)methyl)benzenesulfonic acid

Database IDs

• CAS Number: 101-11-1
• EC Number: 202-916-8
• MDL Number: MFCD00035761
• PubChem SID: 162093726
• PubChem CID: 66858

CALCULATED PROPERTIES

• Acid pKa: -1.9966276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1772106
• LogD (pH = 7.4): 0.97057223
• Log P: 2.2983503
• Molar Refractivity: 80.4703 cm^3
• Polarizability: 31.151613 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%
• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05205736

MP Biomedicals Rare Chemical collection