6'-(acetyloxy)-4,5,6,7-tetrachloro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate

• ChemBase ID: 153837
• Molecular Formular: C24H12Cl4O7
• Molecular Mass: 554.15988
• Monoisotopic Mass: 551.93371344
• SMILES: CC(=O)Oc1ccc2c(c1)Oc1cc(ccc1C12c2c(c(c(c(c2Cl)Cl)Cl)Cl)C(=O)O1)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3c(Cl)c(Cl)c(c2Cl)Cl)ccc(c1)OC(=O)C
• InChI: InChI=1S/C24H12Cl4O7/c1-9(29)32-11-3-5-13-15(7-11)34-16-8-12(33-10(2)30)4-6-14(16)24(13)18-17(23(31)35-24)19(25)21(27)22(28)20(18)26/h3-8H,1-2H3
• InChIKey: HHXVUGCSLBZDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-(acetyloxy)-4,5,6,7-tetrachloro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• IUPAC Traditional name: 6'-(acetyloxy)-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• Synonyms: 3′,6′-bis(Acetyloxy)-4,5,6, 7-tetrachloro-2′,4′,5′,7′-spiro[isobenzofuran-1(3H), 9′-[9H]xanthen]-3-one; Spiro[isobenzofuran-1(3H), 9′-[9H]xanthen]-3-one; Rose Bengal diacetate

Database IDs

• CAS Number: 61738-01-0
• MDL Number: MFCD03453004
• PubChem SID: 162247976
• PubChem CID: 14746265

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.118174
• LogD (pH = 7.4): 6.118174
• Log P: 6.118174
• Molar Refractivity: 128.7423 cm^3
• Polarizability: 49.92504 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Shipped in: dry ice
• Mol. Weight: mol wt 1057.75
• Empirical Formula (Hill Notation): C24H8Cl4I4O7

DETAILS

Sigma Aldrich - R8401

General description
A cell-permeable generator of singlet oxygen.