[2-[[3-[2-[(hydroxyazaniumyl)sulfonyloxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate

C21H35F10NO12S2 — CID 123819805

About [2-[[3-[2-[(hydroxyazaniumyl)sulfonyloxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate

[2-[[3-[2-[(hydroxyazaniumyl)sulfonyloxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate (PubChem CID 123819805) has the molecular formula C21H35F10NO12S2 and a molecular weight of 747.62 g/mol. Its IUPAC name is [2-[[3-[2-[(hydroxyazaniumyl)sulfonyloxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate.

Molecular Properties

• Compound Name: [2-[[3-[2-[(hydroxyazaniumyl)sulfonyloxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate
• PubChem CID: 123819805
• Molecular Formula: C21H35F10NO12S2
• Molecular Weight: 747.62 g/mol
• Exact Mass: 747.14
• IUPAC Name: [2-[[3-[2-[(hydroxyazaniumyl)sulfonyloxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate
• SMILES: CC(C)(COCC(C)(COCC(F)(F)C(F)(F)F)COS(=O)(=O)[O-])COCC(C)(COCC(F)(F)C(F)(F)F)COS(=O)(=O)[NH2+]O
• InChI: InChI=1S/C21H35F10NO12S2/c1-15(2,6-40-8-17(4,12-44-46(36,37)38)10-42-14-19(24,25)21(29,30)31)5-39-7-16(3,11-43-45(34,35)32-33)9-41-13-18(22,23)20(26,27)28/h32-33H,5-14H2,1-4H3,(H,36,37,38)
• InChIKey: HLANMGZMNBQBDF-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 183.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.62
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-[(hydroxyazaniumyl)sulfonyloxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate?

The IUPAC name of [2-[[3-[2-[(hydroxyazaniumyl)sulfonyloxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate (CID 123819805) is [2-[[3-[2-[(hydroxyazaniumyl)sulfonyloxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate.

What is the SMILES notation for [2-[[3-[2-[(hydroxyazaniumyl)sulfonyloxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate?

The canonical SMILES for [2-[[3-[2-[(hydroxyazaniumyl)sulfonyloxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate is CC(C)(COCC(C)(COCC(F)(F)C(F)(F)F)COS(=O)(=O)[O-])COCC(C)(COCC(F)(F)C(F)(F)F)COS(=O)(=O)[NH2+]O.

What is the InChIKey of [2-[[3-[2-[(hydroxyazaniumyl)sulfonyloxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate?

The InChIKey is HLANMGZMNBQBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F10NO12S2/c1-15(2,6-40-8-17(4,12-44-46(36,37)38)10-42-14-19(24,25)21(29,30)31)5-39-7-16(3,11-43-45(34,35)32-33)9-41-13-18(22,23)20(26,27)28/h32-33H,5-14H2,1-4H3,(H,36,37,38).

What are the key properties of [2-[[3-[2-[(hydroxyazaniumyl)sulfonyloxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate?

[2-[[3-[2-[(hydroxyazaniumyl)sulfonyloxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate has a molecular weight of 747.62 g/mol, XLogP of 2.18, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[2-[(hydroxyazaniumyl)sulfonyloxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate is sourced from PubChem (CID 123819805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).