erbium;4-[2-[4-[(2S)-2-hydroxy-3-prop-2-ynoxypropoxy]phenyl]propan-2-yl]phenol;4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol;prop-2-yn-1-ol;sulfane;tris(trifluoromethanesulfonic acid)

C45H55ErF9O17S5 — CID 160742180

About erbium;4-[2-[4-[(2S)-2-hydroxy-3-prop-2-ynoxypropoxy]phenyl]propan-2-yl]phenol;4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol;prop-2-yn-1-ol;sulfane;tris(trifluoromethanesulfonic acid)

erbium;4-[2-[4-[(2S)-2-hydroxy-3-prop-2-ynoxypropoxy]phenyl]propan-2-yl]phenol;4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol;prop-2-yn-1-ol;sulfane;tris(trifluoromethanesulfonic acid) (PubChem CID 160742180) has the molecular formula C45H55ErF9O17S5 and a molecular weight of 1366.50 g/mol. Its IUPAC name is erbium;4-[2-[4-[(2S)-2-hydroxy-3-prop-2-ynoxypropoxy]phenyl]propan-2-yl]phenol;4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol;prop-2-yn-1-ol;sulfane;tris(trifluoromethanesulfonic acid).

Molecular Properties

• Compound Name: erbium;4-[2-[4-[(2S)-2-hydroxy-3-prop-2-ynoxypropoxy]phenyl]propan-2-yl]phenol;4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol;prop-2-yn-1-ol;sulfane;tris(trifluoromethanesulfonic acid)
• PubChem CID: 160742180
• Molecular Formula: C45H55ErF9O17S5
• Molecular Weight: 1366.50 g/mol
• Exact Mass: 1364.12
• IUPAC Name: erbium;4-[2-[4-[(2S)-2-hydroxy-3-prop-2-ynoxypropoxy]phenyl]propan-2-yl]phenol;4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol;prop-2-yn-1-ol;sulfane;tris(trifluoromethanesulfonic acid)
• SMILES: C#CCO.C#CCOC[C@H](O)COc1ccc(C(C)(C)c2ccc(O)cc2)cc1.CC(C)(c1ccc(O)cc1)c1ccc(OC[C@@H]2CO2)cc1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.S.S.[Er]
• InChI: InChI=1S/C21H24O4.C18H20O3.C3H4O.3CHF3O3S.Er.2H2S/c1-4-13-24-14-19(23)15-25-20-11-7-17(8-12-20)21(2,3)16-5-9-18(22)10-6-16;1-18(2,13-3-7-15(19)8-4-13)14-5-9-16(10-6-14)20-11-17-12-21-17;1-2-3-4;3*2-1(3,4)8(5,6)7;;;/h1,5-12,19,22-23H,13-15H2,2-3H3;3-10,17,19H,11-12H2,1-2H3;1,4H,3H2;3*(H,5,6,7);;2*1H2/t19-;17-;;;;;;;/m01......./s1
• InChIKey: GYBOJJIXGMWMAC-OSWJFTJXSA-N
• XLogP: 7.62
• TPSA: 284.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1366.50
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of erbium;4-[2-[4-[(2S)-2-hydroxy-3-prop-2-ynoxypropoxy]phenyl]propan-2-yl]phenol;4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol;prop-2-yn-1-ol;sulfane;tris(trifluoromethanesulfonic acid)?

The IUPAC name of erbium;4-[2-[4-[(2S)-2-hydroxy-3-prop-2-ynoxypropoxy]phenyl]propan-2-yl]phenol;4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol;prop-2-yn-1-ol;sulfane;tris(trifluoromethanesulfonic acid) (CID 160742180) is erbium;4-[2-[4-[(2S)-2-hydroxy-3-prop-2-ynoxypropoxy]phenyl]propan-2-yl]phenol;4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol;prop-2-yn-1-ol;sulfane;tris(trifluoromethanesulfonic acid).

What is the SMILES notation for erbium;4-[2-[4-[(2S)-2-hydroxy-3-prop-2-ynoxypropoxy]phenyl]propan-2-yl]phenol;4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol;prop-2-yn-1-ol;sulfane;tris(trifluoromethanesulfonic acid)?

The canonical SMILES for erbium;4-[2-[4-[(2S)-2-hydroxy-3-prop-2-ynoxypropoxy]phenyl]propan-2-yl]phenol;4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol;prop-2-yn-1-ol;sulfane;tris(trifluoromethanesulfonic acid) is C#CCO.C#CCOC[C@H](O)COc1ccc(C(C)(C)c2ccc(O)cc2)cc1.CC(C)(c1ccc(O)cc1)c1ccc(OC[C@@H]2CO2)cc1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.S.S.[Er].

What is the InChIKey of erbium;4-[2-[4-[(2S)-2-hydroxy-3-prop-2-ynoxypropoxy]phenyl]propan-2-yl]phenol;4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol;prop-2-yn-1-ol;sulfane;tris(trifluoromethanesulfonic acid)?

The InChIKey is GYBOJJIXGMWMAC-OSWJFTJXSA-N. The full InChI is InChI=1S/C21H24O4.C18H20O3.C3H4O.3CHF3O3S.Er.2H2S/c1-4-13-24-14-19(23)15-25-20-11-7-17(8-12-20)21(2,3)16-5-9-18(22)10-6-16;1-18(2,13-3-7-15(19)8-4-13)14-5-9-16(10-6-14)20-11-17-12-21-17;1-2-3-4;3*2-1(3,4)8(5,6)7;;;/h1,5-12,19,22-23H,13-15H2,2-3H3;3-10,17,19H,11-12H2,1-2H3;1,4H,3H2;3*(H,5,6,7);;2*1H2/t19-;17-;;;;;;;/m01......./s1.

What are the key properties of erbium;4-[2-[4-[(2S)-2-hydroxy-3-prop-2-ynoxypropoxy]phenyl]propan-2-yl]phenol;4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol;prop-2-yn-1-ol;sulfane;tris(trifluoromethanesulfonic acid)?

erbium;4-[2-[4-[(2S)-2-hydroxy-3-prop-2-ynoxypropoxy]phenyl]propan-2-yl]phenol;4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol;prop-2-yn-1-ol;sulfane;tris(trifluoromethanesulfonic acid) has a molecular weight of 1366.50 g/mol, XLogP of 7.62, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for erbium;4-[2-[4-[(2S)-2-hydroxy-3-prop-2-ynoxypropoxy]phenyl]propan-2-yl]phenol;4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol;prop-2-yn-1-ol;sulfane;tris(trifluoromethanesulfonic acid) is sourced from PubChem (CID 160742180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).