(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 222873
• Molecular Formular: C15H10O5
• Molecular Mass: 270.2369
• Monoisotopic Mass: 270.05282342
• SMILES: C\1(=C\c2cc(c(cc2)O)O)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1ccc(c(c1)O)O)/C2=O
• InChI: InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
• InChIKey: RGNXWPVNPFAADO-NSIKDUERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: sulfuretin
• Synonyms: Sulfuretin

Database IDs

• CAS Number: 120-05-8
• PubChem SID: 164278783
• PubChem CID: 5281295

CALCULATED PROPERTIES

• Acid pKa: 7.6244264
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.288351
• LogD (pH = 7.4): 2.0846255
• Log P: 2.2915783
• Molar Refractivity: 72.989 cm^3
• Polarizability: 27.10997 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder

Product Information

• Purity: 98.0
• Classification: Genuine Natural Compounds