2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-({3-[(methylsulfonyl)sulfanyl]propanoyl}amino)benzoic acid
[CAS# 887355-30-8]

Identification

• Name: 2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-({3-[(methylsulfonyl)sulfanyl]propanoyl}amino)benzoic acid
• Synonyms: 2-[(5-Fluoresceinyl)aminocarbonyl]ethyl Methanethiosulfonate
• Molecular Formula: C₂₄H₁₉NO₈S₂
• Molecular Weight: 513.54
• CAS Registry Number: 887355-30-8
• SMILES: O=S(=O)(SCCC(=O)Nc4ccc(C=1c3c(OC=2C=1\C=C/C(=O)C=2)cc(O)cc3)c(C(=O)O)c4)C
• InChI: 1S/C24H19NO8S2/c1-35(31,32)34-9-8-22(28)25-13-2-5-16(19(10-13)24(29)30)23-17-6-3-14(26)11-20(17)33-21-12-15(27)4-7-18(21)23/h2-7,10-12,26H,8-9H2,1H3,(H,25,28)(H,29,30)
• InChIKey: SIGYPNVVBNLVNJ-UHFFFAOYSA-N

Properties

• Density: 1.617g/cm³ (Cal.)
• Boiling point: 928.032°C at 760 mmHg (Cal.)
• Flash point: 515.055°C (Cal.)
• Refractive index: 1.736 (Cal.)