3,4-dihydroxy-N,N-dimethyl-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide

• ChemBase ID: 63803
• Molecular Formular: C16H13NO6S
• Molecular Mass: 347.34252
• Monoisotopic Mass: 347.04635814
• SMILES: Oc1c2C(=O)c3ccccc3C(=O)c2cc(S(=O)(=O)N(C)C)c1O
• Canonical SMILES: O=C1c2cc(c(c(c2C(=O)c2c1cccc2)O)O)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H13NO6S/c1-17(2)24(22,23)11-7-10-12(16(21)15(11)20)14(19)9-6-4-3-5-8(9)13(10)18/h3-7,20-21H,1-2H3
• InChIKey: ZAHHLIYHBRMFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1313738-84-9
• MDL Number: MFCD19443931
• PubChem SID: 162029542
• PubChem CID: 66521666

CALCULATED PROPERTIES

• Acid pKa: 5.436937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.686735
• LogD (pH = 7.4): 0.3501371
• Log P: 2.0149584
• Molar Refractivity: 87.0641 cm^3
• Polarizability: 33.563 Å^3
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%