[(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(2+);1-methyl-4-propan-2-ylbenzene

C30H28ClF5N2O2RuS+ — CID 170923621

About [(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(2+);1-methyl-4-propan-2-ylbenzene

[(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(2+);1-methyl-4-propan-2-ylbenzene (PubChem CID 170923621) has the molecular formula C30H28ClF5N2O2RuS+ and a molecular weight of 712.15 g/mol. Its IUPAC name is [(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(2+);1-methyl-4-propan-2-ylbenzene.

Molecular Properties

• Compound Name: [(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(2+);1-methyl-4-propan-2-ylbenzene
• PubChem CID: 170923621
• Molecular Formula: C30H28ClF5N2O2RuS+
• Molecular Weight: 712.15 g/mol
• Exact Mass: 712.05
• IUPAC Name: [(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(2+);1-methyl-4-propan-2-ylbenzene
• SMILES: Cc1ccc(C(C)C)cc1.Cl[Ru+2].N[C@H](c1ccccc1)[C@H]([N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
• InChI: InChI=1S/C20H14F5N2O2S.C10H14.ClH.Ru/c21-13-14(22)16(24)20(17(25)15(13)23)30(28,29)27-19(12-9-5-2-6-10-12)18(26)11-7-3-1-4-8-11;1-8(2)10-6-4-9(3)5-7-10;;/h1-10,18-19H,26H2;4-8H,1-3H3;1H;/q-1;;;+3/p-1/t18-,19-;;;/m1.../s1
• InChIKey: GEJRWMHZSKMITQ-ZJPTYAPPSA-M
• XLogP: 8.69
• TPSA: 74.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.15
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(2+);1-methyl-4-propan-2-ylbenzene?

The IUPAC name of [(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(2+);1-methyl-4-propan-2-ylbenzene (CID 170923621) is [(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(2+);1-methyl-4-propan-2-ylbenzene.

What is the SMILES notation for [(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(2+);1-methyl-4-propan-2-ylbenzene?

The canonical SMILES for [(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(2+);1-methyl-4-propan-2-ylbenzene is Cc1ccc(C(C)C)cc1.Cl[Ru+2].N[C@H](c1ccccc1)[C@H]([N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1.

What is the InChIKey of [(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(2+);1-methyl-4-propan-2-ylbenzene?

The InChIKey is GEJRWMHZSKMITQ-ZJPTYAPPSA-M. The full InChI is InChI=1S/C20H14F5N2O2S.C10H14.ClH.Ru/c21-13-14(22)16(24)20(17(25)15(13)23)30(28,29)27-19(12-9-5-2-6-10-12)18(26)11-7-3-1-4-8-11;1-8(2)10-6-4-9(3)5-7-10;;/h1-10,18-19H,26H2;4-8H,1-3H3;1H;/q-1;;;+3/p-1/t18-,19-;;;/m1.../s1.

What are the key properties of [(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(2+);1-methyl-4-propan-2-ylbenzene?

[(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(2+);1-methyl-4-propan-2-ylbenzene has a molecular weight of 712.15 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(2+);1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 170923621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).