Methyl hydrogen sulfate;pyridin-1-ium;hydroxide

C₆H₁₁NO₅S — CID 172757118

About Methyl hydrogen sulfate;pyridin-1-ium;hydroxide

Methyl hydrogen sulfate;pyridin-1-ium;hydroxide (PubChem CID 172757118) has the molecular formula C₆H₁₁NO₅S and a molecular weight of 209.22 g/mol. Its IUPAC name is methyl hydrogen sulfate;pyridin-1-ium;hydroxide.

Molecular Properties

• Compound Name: Methyl hydrogen sulfate;pyridin-1-ium;hydroxide
• PubChem CID: 172757118
• Molecular Formula: C₆H₁₁NO₅S
• Molecular Weight: 209.22 g/mol
• Exact Mass: 209.04
• IUPAC Name: methyl hydrogen sulfate;pyridin-1-ium;hydroxide
• SMILES: COS(=O)(=O)O.[OH-].c1cc[nH+]cc1
• InChI: InChI=1S/C5H5N.CH4O4S.H2O/c1-2-4-6-5-3-1;1-5-6(2,3)4;/h1-5H;1H3,(H,2,3,4);1H2
• InChIKey: LEEOZDVGAVHAEF-UHFFFAOYSA-N
• XLogP: -0.24
• TPSA: 107.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	209.22
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl hydrogen sulfate;pyridin-1-ium;hydroxide?

The IUPAC name of Methyl hydrogen sulfate;pyridin-1-ium;hydroxide (CID 172757118) is methyl hydrogen sulfate;pyridin-1-ium;hydroxide.

What is the SMILES notation for Methyl hydrogen sulfate;pyridin-1-ium;hydroxide?

The canonical SMILES for Methyl hydrogen sulfate;pyridin-1-ium;hydroxide is COS(=O)(=O)O.[OH-].c1cc[nH+]cc1.

What is the InChIKey of Methyl hydrogen sulfate;pyridin-1-ium;hydroxide?

The InChIKey is LEEOZDVGAVHAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.CH4O4S.H2O/c1-2-4-6-5-3-1;1-5-6(2,3)4;/h1-5H;1H3,(H,2,3,4);1H2.

What are the key properties of Methyl hydrogen sulfate;pyridin-1-ium;hydroxide?

Methyl hydrogen sulfate;pyridin-1-ium;hydroxide has a molecular weight of 209.22 g/mol, XLogP of -0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl hydrogen sulfate;pyridin-1-ium;hydroxide is sourced from PubChem (CID 172757118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172757118 — identifiers, structure, computed properties (public domain)

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