6-[(4-methylphenyl)amino]naphthalene-2-sulfonic acid

• ChemBase ID: 103565
• Molecular Formular: C17H15NO3S
• Molecular Mass: 313.3709
• Monoisotopic Mass: 313.07726435
• SMILES: Cc1ccc(Nc2cc3ccc(cc3cc2)S(=O)(=O)O)cc1
• Canonical SMILES: Cc1ccc(cc1)Nc1ccc2c(c1)ccc(c2)S(=O)(=O)O
• InChI: InChI=1S/C17H15NO3S/c1-12-2-6-15(7-3-12)18-16-8-4-14-11-17(22(19,20)21)9-5-13(14)10-16/h2-11,18H,1H3,(H,19,20,21)
• InChIKey: VTRBOZNMGVDGHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-methylphenyl)amino]naphthalene-2-sulfonic acid
• IUPAC Traditional name: 6-[(4-methylphenyl)amino]naphthalene-2-sulfonic acid
• Synonyms: TNS; 6-p-TOLUIDINO-2-NAPHTHALENESULFONIC ACID

Database IDs

• CAS Number: 7724-15-4
• EC Number: 231-769-2
• PubChem SID: 162102882
• PubChem CID: 82178

CALCULATED PROPERTIES

• Acid pKa: -1.8372462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7206607
• LogD (pH = 7.4): 1.7205787
• Log P: 2.5656726
• Molar Refractivity: 86.6581 cm^3
• Polarizability: 34.897808 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-257°C

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02152149

Free Acid
Fluorescent probe for peptides and proteins.