[methyl-[3-[1-[3-[methyl(disulfooxy)silyl]propoxy]propan-2-yloxy]propyl]-sulfooxysilyl] hydrogen sulfate

C11H28O18S4Si2 — CID 153456865

About [methyl-[3-[1-[3-[methyl(disulfooxy)silyl]propoxy]propan-2-yloxy]propyl]-sulfooxysilyl] hydrogen sulfate

[methyl-[3-[1-[3-[methyl(disulfooxy)silyl]propoxy]propan-2-yloxy]propyl]-sulfooxysilyl] hydrogen sulfate (PubChem CID 153456865) has the molecular formula C11H28O18S4Si2 and a molecular weight of 632.77 g/mol. Its IUPAC name is [methyl-[3-[1-[3-[methyl(disulfooxy)silyl]propoxy]propan-2-yloxy]propyl]-sulfooxysilyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [methyl-[3-[1-[3-[methyl(disulfooxy)silyl]propoxy]propan-2-yloxy]propyl]-sulfooxysilyl] hydrogen sulfate
• PubChem CID: 153456865
• Molecular Formula: C11H28O18S4Si2
• Molecular Weight: 632.77 g/mol
• Exact Mass: 631.97
• IUPAC Name: [methyl-[3-[1-[3-[methyl(disulfooxy)silyl]propoxy]propan-2-yloxy]propyl]-sulfooxysilyl] hydrogen sulfate
• SMILES: CC(COCCC[Si](C)(OS(=O)(=O)O)OS(=O)(=O)O)OCCC[Si](C)(OS(=O)(=O)O)OS(=O)(=O)O
• InChI: InChI=1S/C11H28O18S4Si2/c1-11(25-7-5-9-35(3,28-32(18,19)20)29-33(21,22)23)10-24-6-4-8-34(2,26-30(12,13)14)27-31(15,16)17/h11H,4-10H2,1-3H3,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)
• InChIKey: UFTJFBBBVOUPNO-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 272.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [methyl-[3-[1-[3-[methyl(disulfooxy)silyl]propoxy]propan-2-yloxy]propyl]-sulfooxysilyl] hydrogen sulfate?

The IUPAC name of [methyl-[3-[1-[3-[methyl(disulfooxy)silyl]propoxy]propan-2-yloxy]propyl]-sulfooxysilyl] hydrogen sulfate (CID 153456865) is [methyl-[3-[1-[3-[methyl(disulfooxy)silyl]propoxy]propan-2-yloxy]propyl]-sulfooxysilyl] hydrogen sulfate.

What is the SMILES notation for [methyl-[3-[1-[3-[methyl(disulfooxy)silyl]propoxy]propan-2-yloxy]propyl]-sulfooxysilyl] hydrogen sulfate?

The canonical SMILES for [methyl-[3-[1-[3-[methyl(disulfooxy)silyl]propoxy]propan-2-yloxy]propyl]-sulfooxysilyl] hydrogen sulfate is CC(COCCC[Si](C)(OS(=O)(=O)O)OS(=O)(=O)O)OCCC[Si](C)(OS(=O)(=O)O)OS(=O)(=O)O.

What is the InChIKey of [methyl-[3-[1-[3-[methyl(disulfooxy)silyl]propoxy]propan-2-yloxy]propyl]-sulfooxysilyl] hydrogen sulfate?

The InChIKey is UFTJFBBBVOUPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H28O18S4Si2/c1-11(25-7-5-9-35(3,28-32(18,19)20)29-33(21,22)23)10-24-6-4-8-34(2,26-30(12,13)14)27-31(15,16)17/h11H,4-10H2,1-3H3,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23).

What are the key properties of [methyl-[3-[1-[3-[methyl(disulfooxy)silyl]propoxy]propan-2-yloxy]propyl]-sulfooxysilyl] hydrogen sulfate?

[methyl-[3-[1-[3-[methyl(disulfooxy)silyl]propoxy]propan-2-yloxy]propyl]-sulfooxysilyl] hydrogen sulfate has a molecular weight of 632.77 g/mol, XLogP of -0.39, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [methyl-[3-[1-[3-[methyl(disulfooxy)silyl]propoxy]propan-2-yloxy]propyl]-sulfooxysilyl] hydrogen sulfate is sourced from PubChem (CID 153456865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).