ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate

C102H90F30N6O24P6S6 — CID 160519403

About ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 160519403) has the molecular formula C102H90F30N6O24P6S6 and a molecular weight of 2732.05 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 160519403
• Molecular Formula: C102H90F30N6O24P6S6
• Molecular Weight: 2732.05 g/mol
• Exact Mass: 2730.23
• IUPAC Name: ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)Sc1c(F)c(F)c(F)c(F)c1F.CC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)Sc1c(F)c(F)c(F)c(F)c1F.CCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)Sc1c(F)c(F)c(F)c(F)c1F.CCOC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)Sc1c(F)c(F)c(F)c(F)c1F.COC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)Sc1c(F)c(F)c(F)c(F)c1F.COC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)Sc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/2C18H17F5NO4PS.2C17H15F5NO4PS.2C16H13F5NO4PS/c2*1-9(2)27-18(25)10(3)24-29(26,28-11-7-5-4-6-8-11)30-17-15(22)13(20)12(19)14(21)16(17)23;2*1-3-26-17(24)9(2)23-28(25,27-10-7-5-4-6-8-10)29-16-14(21)12(19)11(18)13(20)15(16)22;2*1-8(16(23)25-2)22-27(24,26-9-6-4-3-5-7-9)28-15-13(20)11(18)10(17)12(19)14(15)21/h2*4-10H,1-3H3,(H,24,26);2*4-9H,3H2,1-2H3,(H,23,25);2*3-8H,1-2H3,(H,22,24)/t10-,29+;10-,29-;9-,28+;9-,28-;8-,27+;8-,27-/m000000/s1
• InChIKey: QUBQQTIGYLQYOB-UBNKYXMASA-N
• XLogP: 31.21
• TPSA: 387.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 46
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2732.05
LogP ≤ 5	31.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate (CID 160519403) is ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)Sc1c(F)c(F)c(F)c(F)c1F.CC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)Sc1c(F)c(F)c(F)c(F)c1F.CCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)Sc1c(F)c(F)c(F)c(F)c1F.CCOC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)Sc1c(F)c(F)c(F)c(F)c1F.COC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)Sc1c(F)c(F)c(F)c(F)c1F.COC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)Sc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QUBQQTIGYLQYOB-UBNKYXMASA-N. The full InChI is InChI=1S/2C18H17F5NO4PS.2C17H15F5NO4PS.2C16H13F5NO4PS/c2*1-9(2)27-18(25)10(3)24-29(26,28-11-7-5-4-6-8-11)30-17-15(22)13(20)12(19)14(21)16(17)23;2*1-3-26-17(24)9(2)23-28(25,27-10-7-5-4-6-8-10)29-16-14(21)12(19)11(18)13(20)15(16)22;2*1-8(16(23)25-2)22-27(24,26-9-6-4-3-5-7-9)28-15-13(20)11(18)10(17)12(19)14(15)21/h2*4-10H,1-3H3,(H,24,26);2*4-9H,3H2,1-2H3,(H,23,25);2*3-8H,1-2H3,(H,22,24)/t10-,29+;10-,29-;9-,28+;9-,28-;8-,27+;8-,27-/m000000/s1.

What are the key properties of ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 2732.05 g/mol, XLogP of 31.21, 46 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 160519403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).