4-[2-(4-amino-3-methoxyphenyl)diazen-1-yl]benzene-1-sulfonic acid

• ChemBase ID: 109950
• Molecular Formular: C13H13N3O4S
• Molecular Mass: 307.32502
• Monoisotopic Mass: 307.06267691
• SMILES: COc1cc(ccc1N)/N=N/c1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: COc1cc(/N=N/c2ccc(cc2)S(=O)(=O)O)ccc1N
• InChI: InChI=1S/C13H13N3O4S/c1-20-13-8-10(4-7-12(13)14)16-15-9-2-5-11(6-3-9)21(17,18)19/h2-8H,14H2,1H3,(H,17,18,19)
• InChIKey: NXJGNDBIAJFSKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-amino-3-methoxyphenyl)diazen-1-yl]benzene-1-sulfonic acid
• IUPAC Traditional name: 4-[2-(4-amino-3-methoxyphenyl)diazen-1-yl]benzenesulfonic acid
• Synonyms: P-(4-AMINO-3-METHOXYPHENYLAZO)BENZENE SULFONIC ACID, TECH

Database IDs

• PubChem SID: 162106321
• PubChem CID: 21585112

CALCULATED PROPERTIES

• Acid pKa: -2.8107212
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.36958924
• LogD (pH = 7.4): 0.19971806
• Log P: 2.3105683
• Molar Refractivity: 82.1631 cm^3
• Polarizability: 29.86662 Å^3
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213144

MP Biomedicals Rare Chemical collection