sodium 1,3,4-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

• ChemBase ID: 111158
• Molecular Formular: C14H7NaO8S
• Molecular Mass: 358.25535
• Monoisotopic Mass: 357.97593247
• SMILES: [Na+].Oc1c2C(=O)c3c(cccc3)C(=O)c2c(O)c(c1O)S(=O)(=O)[O-]
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2O)O)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C14H8O8S.Na/c15-9-5-3-1-2-4-6(5)10(16)8-7(9)11(17)13(19)14(12(8)18)23(20,21)22;/h1-4,17-19H,(H,20,21,22);/q;+1/p-1
• InChIKey: UDRNFIHMJOQHHD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,3,4-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
• IUPAC Traditional name: potassium 1,3,4-trihydroxy-9,10-dioxoanthracene-2-sulfonate
• Synonyms: PURPURIN SULFONATE

Database IDs

• PubChem SID: 162106459
• PubChem CID: 23684911

CALCULATED PROPERTIES

• Acid pKa: -2.890478
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.41243
• LogD (pH = 7.4): 1.4055538
• Log P: 3.7889168
• Molar Refractivity: 76.5945 cm^3
• Polarizability: 29.836182 Å^3
• Polar Surface Area: 152.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05217982

MP Biomedicals Rare Chemical collection