2-hydroxy-4-(2-methylsulfonyloxyethoxy)-5-trityloxypentane-1-sulfonic acid

C27H32O9S2 — CID 57300721

About 2-hydroxy-4-(2-methylsulfonyloxyethoxy)-5-trityloxypentane-1-sulfonic acid

2-hydroxy-4-(2-methylsulfonyloxyethoxy)-5-trityloxypentane-1-sulfonic acid (PubChem CID 57300721) has the molecular formula C27H32O9S2 and a molecular weight of 564.68 g/mol. Its IUPAC name is 2-hydroxy-4-(2-methylsulfonyloxyethoxy)-5-trityloxypentane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-(2-methylsulfonyloxyethoxy)-5-trityloxypentane-1-sulfonic acid
• PubChem CID: 57300721
• Molecular Formula: C27H32O9S2
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.15
• IUPAC Name: 2-hydroxy-4-(2-methylsulfonyloxyethoxy)-5-trityloxypentane-1-sulfonic acid
• SMILES: CS(=O)(=O)OCCOC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(O)CS(=O)(=O)O
• InChI: InChI=1S/C27H32O9S2/c1-37(29,30)36-18-17-34-26(19-25(28)21-38(31,32)33)20-35-27(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,25-26,28H,17-21H2,1H3,(H,31,32,33)
• InChIKey: CCDZPPPEYUBFPI-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(2-methylsulfonyloxyethoxy)-5-trityloxypentane-1-sulfonic acid?

The IUPAC name of 2-hydroxy-4-(2-methylsulfonyloxyethoxy)-5-trityloxypentane-1-sulfonic acid (CID 57300721) is 2-hydroxy-4-(2-methylsulfonyloxyethoxy)-5-trityloxypentane-1-sulfonic acid.

What is the SMILES notation for 2-hydroxy-4-(2-methylsulfonyloxyethoxy)-5-trityloxypentane-1-sulfonic acid?

The canonical SMILES for 2-hydroxy-4-(2-methylsulfonyloxyethoxy)-5-trityloxypentane-1-sulfonic acid is CS(=O)(=O)OCCOC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(O)CS(=O)(=O)O.

What is the InChIKey of 2-hydroxy-4-(2-methylsulfonyloxyethoxy)-5-trityloxypentane-1-sulfonic acid?

The InChIKey is CCDZPPPEYUBFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O9S2/c1-37(29,30)36-18-17-34-26(19-25(28)21-38(31,32)33)20-35-27(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,25-26,28H,17-21H2,1H3,(H,31,32,33).

What are the key properties of 2-hydroxy-4-(2-methylsulfonyloxyethoxy)-5-trityloxypentane-1-sulfonic acid?

2-hydroxy-4-(2-methylsulfonyloxyethoxy)-5-trityloxypentane-1-sulfonic acid has a molecular weight of 564.68 g/mol, XLogP of 3.00, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-(2-methylsulfonyloxyethoxy)-5-trityloxypentane-1-sulfonic acid is sourced from PubChem (CID 57300721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).