4-[2-(4-amino-3-methylphenyl)diazen-1-yl]-3-methylbenzene-1-sulfonic acid

• ChemBase ID: 108466
• Molecular Formular: C14H15N3O3S
• Molecular Mass: 305.3522
• Monoisotopic Mass: 305.08341236
• SMILES: Cc1cc(ccc1N)/N=N/c1ccc(cc1C)S(=O)(=O)O
• Canonical SMILES: Cc1cc(ccc1/N=N/c1ccc(c(c1)C)N)S(=O)(=O)O
• InChI: InChI=1S/C14H15N3O3S/c1-9-7-11(3-5-13(9)15)16-17-14-6-4-12(8-10(14)2)21(18,19)20/h3-8H,15H2,1-2H3,(H,18,19,20)
• InChIKey: OLDIJSAKWOOHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-amino-3-methylphenyl)diazen-1-yl]-3-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 4-[2-(4-amino-3-methylphenyl)diazen-1-yl]-3-methylbenzenesulfonic acid
• Synonyms: 4-(4-AMINO-m-TOLYLAZO)-m-TOLUENESULFONIC ACID

Database IDs

• CAS Number: 120-68-3
• PubChem SID: 162095487
• PubChem CID: 67124

CALCULATED PROPERTIES

• Acid pKa: -2.542552
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5153999
• LogD (pH = 7.4): 1.3835382
• Log P: 3.463822
• Molar Refractivity: 85.782295 cm^3
• Polarizability: 30.835869 Å^3
• Polar Surface Area: 105.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207463

MP Biomedicals Rare Chemical collection