[(1R)-1-(2-Nitrophenyl)Ethyl]Sulfanyl-[(1S,2R,3S,4S,5R,6S)-2,4,5-Trihydroxy-3,6-Diphosphonooxycyclohexyl]Oxyphosphinic Acid
[CAS# 165036-14-6]

Identification

• Name: [(1R)-1-(2-Nitrophenyl)Ethyl]Sulfanyl-[(1S,2R,3S,4S,5R,6S)-2,4,5-Trihydroxy-3,6-Diphosphonooxycyclohexyl]Oxyphosphinic Acid
• Synonyms: [(1R)-1-(2-Nitrophenyl)Ethyl]Sulfanyl-[(1S,2R,3S,4S,5R,6S)-2,4,5-Trihydroxy-3,6-Diphosphonooxy-Cyclohexoxy]Phosphinic Acid; [[(1R)-1-(2-Nitrophenyl)Ethyl]Thio]-[(1S,2R,3S,4S,5R,6S)-2,4,5-Trihydroxy-3,6-Diphosphonooxycyclohexoxy]Phosphinic Acid; [[(1R)-1-(2-Nitrophenyl)Ethyl]Thio]-[(1S,2R,3S,4S,5R,6S)-2,4,5-Trihydroxy-3,6-Diphosphonooxy-Cyclohexoxy]Phosphinic Acid
• Molecular Formula: C₁₄H₂₂NO₁₆P₃S
• Molecular Weight: 585.31
• CAS Registry Number: 165036-14-6
• SMILES: [C@@H]2(O[P](S[C@@H](C1=CC=CC=C1[N+]([O-])=O)C)(=O)O)[C@@H](O[P](=O)(O)O)[C@H](O)[C@H](O)[C@H](O[P](=O)(O)O)[C@H]2O
• InChI: 1S/C14H22NO16P3S/c1-6(7-4-2-3-5-8(7)15(19)20)35-34(27,28)31-14-11(18)12(29-32(21,22)23)9(16)10(17)13(14)30-33(24,25)26/h2-6,9-14,16-18H,1H3,(H,27,28)(H2,21,22,23)(H2,24,25,26)/t6-,9+,10-,11-,12+,13+,14+/m1/s1
• InChIKey: GPGJXNYNJPMDTP-MOWZACQSSA-N

Properties

• Density: 1.914g/cm³ (Cal.)
• Boiling point: 922.271°C at 760 mmHg (Cal.)
• Flash point: 511.571°C (Cal.)