methyl hydrogen sulfate;pyridin-1-ium;hydroxide

C6H11NO5S — CID 172757118

IUPACmethyl hydrogen sulfate;pyridin-1-ium;hydroxide
SMILESCOS(=O)(=O)O.[OH-].c1cc[nH+]cc1
InChIInChI=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
InChIKeyLEEOZDVGAVHAEF-UHFFFAOYSA-N
MW209.22 g/mol
LogP-0.24
Rot. Bonds1

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 Namemethyl hydrogen sulfate;pyridin-1-ium;hydroxide
PubChem CID172757118
Molecular FormulaC6H11NO5S
Molecular Weight209.22 g/mol
Exact Mass209.04
IUPAC Namemethyl hydrogen sulfate;pyridin-1-ium;hydroxide
SMILESCOS(=O)(=O)O.[OH-].c1cc[nH+]cc1
InChIInChI=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
InChIKeyLEEOZDVGAVHAEF-UHFFFAOYSA-N
XLogP-0.24
TPSA107.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174872617
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methyl hydrogen sulfate;bis(pyridine);hydroiodide
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CID 140686110
azane;ethene;methyl hydrogen sulfate
CID 175445348
methyl hydrogen sulfate;pyrimidine
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CID 18413708
CID 18413708
methyl hydrogen sulfate;oxalonitrile
CID 161128067
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CID 173476634

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).