Sodium;methane;2-(2-methylbutoxy)ethyl sulfate

C₁₁H₃₁NaO₅S — CID 161331951

About Sodium;methane;2-(2-methylbutoxy)ethyl sulfate

Sodium;methane;2-(2-methylbutoxy)ethyl sulfate (PubChem CID 161331951) has the molecular formula C₁₁H₃₁NaO₅S and a molecular weight of 298.42 g/mol. Its IUPAC name is sodium;methane;2-(2-methylbutoxy)ethyl sulfate.

Molecular Properties

• Compound Name: Sodium;methane;2-(2-methylbutoxy)ethyl sulfate
• PubChem CID: 161331951
• Molecular Formula: C₁₁H₃₁NaO₅S
• Molecular Weight: 298.42 g/mol
• Exact Mass: 298.18
• IUPAC Name: sodium;methane;2-(2-methylbutoxy)ethyl sulfate
• SMILES: C.C.C.C.CCC(C)COCCOS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C7H16O5S.4CH4.Na/c1-3-7(2)6-11-4-5-12-13(8,9)10;;;;;/h7H,3-6H2,1-2H3,(H,8,9,10);4*1H4;/q;;;;;+1/p-1
• InChIKey: LZDGNPDTYOJTOY-UHFFFAOYSA-M
• XLogP: 0.07
• TPSA: 75.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.42
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_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 Sodium;methane;2-(2-methylbutoxy)ethyl sulfate?

The IUPAC name of Sodium;methane;2-(2-methylbutoxy)ethyl sulfate (CID 161331951) is sodium;methane;2-(2-methylbutoxy)ethyl sulfate.

What is the SMILES notation for Sodium;methane;2-(2-methylbutoxy)ethyl sulfate?

The canonical SMILES for Sodium;methane;2-(2-methylbutoxy)ethyl sulfate is C.C.C.C.CCC(C)COCCOS(=O)(=O)[O-].[Na+].

What is the InChIKey of Sodium;methane;2-(2-methylbutoxy)ethyl sulfate?

The InChIKey is LZDGNPDTYOJTOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O5S.4CH4.Na/c1-3-7(2)6-11-4-5-12-13(8,9)10;;;;;/h7H,3-6H2,1-2H3,(H,8,9,10);4*1H4;/q;;;;;+1/p-1.

What are the key properties of Sodium;methane;2-(2-methylbutoxy)ethyl sulfate?

Sodium;methane;2-(2-methylbutoxy)ethyl sulfate has a molecular weight of 298.42 g/mol, XLogP of 0.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium;methane;2-(2-methylbutoxy)ethyl sulfate is sourced from PubChem (CID 161331951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161331951 — identifiers, structure, computed properties (public domain)

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