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

• ChemBase ID: 63804
• Molecular Formular: C17H15NO6S
• Molecular Mass: 361.3691
• Monoisotopic Mass: 361.06200821
• SMILES: Oc1c2C(=O)c3ccccc3C(=O)c2cc(S(=O)(=O)NC(C)C)c1O
• Canonical SMILES: CC(NS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(c1O)O)C
• InChI: InChI=1S/C17H15NO6S/c1-8(2)18-25(23,24)12-7-11-13(17(22)16(12)21)15(20)10-6-4-3-5-9(10)14(11)19/h3-8,18,21-22H,1-2H3
• InChIKey: NXQWDUGUUKTWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1313738-85-0
• MDL Number: MFCD19443929
• PubChem SID: 162029543
• PubChem CID: 66521667

CALCULATED PROPERTIES

• Acid pKa: 5.444431
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2403505
• LogD (pH = 7.4): 0.902804
• Log P: 2.5646653
• Molar Refractivity: 91.3348 cm^3
• Polarizability: 35.391983 Å^3
• Polar Surface Area: 120.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%