N-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-yl}-3-sulfanylpropanamide

• ChemBase ID: 169065
• Molecular Formular: C23H17NO6S
• Molecular Mass: 435.44918
• Monoisotopic Mass: 435.07765827
• SMILES: c1(ccc2c(c1)Oc1c(C32c2c(C(=O)O3)cc(cc2)NC(=O)CCS)ccc(c1)O)O
• Canonical SMILES: SCCC(=O)Nc1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O
• InChI: InChI=1S/C23H17NO6S/c25-13-2-5-17-19(10-13)29-20-11-14(26)3-6-18(20)23(17)16-4-1-12(24-21(27)7-8-31)9-15(16)22(28)30-23/h1-6,9-11,25-26,31H,7-8H2,(H,24,27)
• InChIKey: VFSVPZQIICQYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-yl}-3-sulfanylpropanamide
• IUPAC Traditional name: N-{3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl}-3-sulfanylpropanamide
• Synonyms: N-(3',6'-Dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl)-3-mercapto-propanamide; 2-[(5-Fluoresceinyl)aminocarbonyl]ethyl Mercaptan

Database IDs

• CAS Number: 887355-27-3
• PubChem SID: 162263197
• PubChem CID: 71316793

CALCULATED PROPERTIES

• Acid pKa: 8.702164
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.788917
• LogD (pH = 7.4): 3.767966
• Log P: 3.7891872
• Molar Refractivity: 118.5133 cm^3
• Polarizability: 44.2046 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Bright Yellow Solid
• Melting Point: 310-320°C dec.

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - F500600

Fluorescence: max. Abs. 492nm; max. Em. 515nm; e x 10-3: 75