3,4-dihydroxy-N-(4-methoxyphenyl)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide

• ChemBase ID: 63808
• Molecular Formular: C21H15NO7S
• Molecular Mass: 425.4113
• Monoisotopic Mass: 425.05692283
• SMILES: Oc1c2C(=O)c3ccccc3C(=O)c2cc(S(=O)(=O)Nc2ccc(OC)cc2)c1O
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(c1O)O
• InChI: InChI=1S/C21H15NO7S/c1-29-12-8-6-11(7-9-12)22-30(27,28)16-10-15-17(21(26)20(16)25)19(24)14-5-3-2-4-13(14)18(15)23/h2-10,22,25-26H,1H3
• InChIKey: MUHNZLPBAUWQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxy-N-(4-methoxyphenyl)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide
• IUPAC Traditional name: 3,4-dihydroxy-N-(4-methoxyphenyl)-9,10-dioxoanthracene-2-sulfonamide
• Synonyms: 3,4-Dihydroxy-N-(4-methoxyphenyl)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide

Database IDs

• CAS Number: 1313738-89-4
• MDL Number: MFCD19443930
• PubChem SID: 162029547
• PubChem CID: 66521680

CALCULATED PROPERTIES

• Acid pKa: 5.3853436
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.9367576
• LogD (pH = 7.4): 1.571055
• Log P: 3.2915695
• Molar Refractivity: 108.4082 cm^3
• Polarizability: 41.961838 Å^3
• Polar Surface Area: 130.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%