dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole

C29H35N3O5PS+ — CID 158975130

About dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole

dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole (PubChem CID 158975130) has the molecular formula C29H35N3O5PS+ and a molecular weight of 568.66 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole.

Molecular Properties

• Compound Name: dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole
• PubChem CID: 158975130
• Molecular Formula: C29H35N3O5PS+
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.20
• IUPAC Name: dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole
• SMILES: CCC(C)(CC)C(c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)S(C)(=O)=O.O=[P+](O)O
• InChI: InChI=1S/C29H33N3O2S.HO3P/c1-5-28(3,6-2)26(35(4,33)34)27-30-22-32(31-27)29(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25;1-4(2)3/h7-22,26H,5-6H2,1-4H3;(H-,1,2,3)/p+1
• InChIKey: DPKODMXEQBVMDR-UHFFFAOYSA-O
• XLogP: 5.66
• TPSA: 122.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole?

The IUPAC name of dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole (CID 158975130) is dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole.

What is the SMILES notation for dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole?

The canonical SMILES for dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole is CCC(C)(CC)C(c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)S(C)(=O)=O.O=[P+](O)O.

What is the InChIKey of dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole?

The InChIKey is DPKODMXEQBVMDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H33N3O2S.HO3P/c1-5-28(3,6-2)26(35(4,33)34)27-30-22-32(31-27)29(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25;1-4(2)3/h7-22,26H,5-6H2,1-4H3;(H-,1,2,3)/p+1.

What are the key properties of dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole?

dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole has a molecular weight of 568.66 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole is sourced from PubChem (CID 158975130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).