disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane

C25H47Na2O8PS — CID 162218539

About disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane

disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane (PubChem CID 162218539) has the molecular formula C25H47Na2O8PS and a molecular weight of 584.66 g/mol. Its IUPAC name is disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane.

Molecular Properties

• Compound Name: disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane
• PubChem CID: 162218539
• Molecular Formula: C25H47Na2O8PS
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.25
• IUPAC Name: disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane
• SMILES: CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC.S.[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+]
• InChI: InChI=1S/C25H37O8P.2Na.H2S.5H2/c1-3-5-7-9-10-11-12-13-14-16-18-20-25(27)33-23(22-32-34(28,29)30)21-31-24(26)19-17-15-8-6-4-2;;;;;;;;/h23H,3,5,7,9-14,16,18,20-22H2,1-2H3,(H2,28,29,30);;;1H2;5*1H/q;2*+1;;;;;;/p-2/t23-;;;;;;;;/m0......../s1
• InChIKey: ZTUOSZBORVRBHW-JOANWZHQSA-L
• XLogP: -1.63
• TPSA: 125.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane?

The IUPAC name of disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane (CID 162218539) is disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane.

What is the SMILES notation for disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane?

The canonical SMILES for disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane is CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC.S.[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+].

What is the InChIKey of disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane?

The InChIKey is ZTUOSZBORVRBHW-JOANWZHQSA-L. The full InChI is InChI=1S/C25H37O8P.2Na.H2S.5H2/c1-3-5-7-9-10-11-12-13-14-16-18-20-25(27)33-23(22-32-34(28,29)30)21-31-24(26)19-17-15-8-6-4-2;;;;;;;;/h23H,3,5,7,9-14,16,18,20-22H2,1-2H3,(H2,28,29,30);;;1H2;5*1H/q;2*+1;;;;;;/p-2/t23-;;;;;;;;/m0......../s1.

What are the key properties of disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane?

disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane has a molecular weight of 584.66 g/mol, XLogP of -1.63, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane is sourced from PubChem (CID 162218539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).