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

• ChemBase ID: 63805
• Molecular Formular: C15H11NO6S
• Molecular Mass: 333.31594
• Monoisotopic Mass: 333.03070808
• SMILES: Oc1c2C(=O)c3ccccc3C(=O)c2cc(S(=O)(=O)NC)c1O
• Canonical SMILES: CNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(c1O)O
• InChI: InChI=1S/C15H11NO6S/c1-16-23(21,22)10-6-9-11(15(20)14(10)19)13(18)8-5-3-2-4-7(8)12(9)17/h2-6,16,19-20H,1H3
• InChIKey: YLHYOGLQXCNPJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1313738-86-1
• MDL Number: MFCD19443928
• PubChem SID: 162029544
• PubChem CID: 66521672

CALCULATED PROPERTIES

• Acid pKa: 5.448743
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4691993
• LogD (pH = 7.4): 0.13141705
• Log P: 1.7912823
• Molar Refractivity: 82.1674 cm^3
• Polarizability: 31.73595 Å^3
• Polar Surface Area: 120.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%