methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid

C9H15NO6S2 — CID 87060052

IUPACmethanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid
SMILESCS(=O)(=O)[O-].O=S(=O)(O)CCC[n+]1ccccc1
InChIInChI=1S/C8H11NO3S.CH4O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;1-5(2,3)4/h1-3,5-6H,4,7-8H2;1H3,(H,2,3,4)
InChIKeyXYKHDBVIFFORPC-UHFFFAOYSA-N
MW297.35 g/mol
LogP-0.59
Rot. Bonds4

About methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid

methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid (PubChem CID 87060052) has the molecular formula C9H15NO6S2 and a molecular weight of 297.35 g/mol. Its IUPAC name is methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Namemethanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid
PubChem CID87060052
Molecular FormulaC9H15NO6S2
Molecular Weight297.35 g/mol
Exact Mass297.03
IUPAC Namemethanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid
SMILESCS(=O)(=O)[O-].O=S(=O)(O)CCC[n+]1ccccc1
InChIInChI=1S/C8H11NO3S.CH4O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;1-5(2,3)4/h1-3,5-6H,4,7-8H2;1H3,(H,2,3,4)
InChIKeyXYKHDBVIFFORPC-UHFFFAOYSA-N
XLogP-0.59
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid?
The IUPAC name of methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid (CID 87060052) is methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid.
What is the SMILES notation for methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid?
The canonical SMILES for methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid is CS(=O)(=O)[O-].O=S(=O)(O)CCC[n+]1ccccc1.
What is the InChIKey of methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid?
The InChIKey is XYKHDBVIFFORPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S.CH4O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;1-5(2,3)4/h1-3,5-6H,4,7-8H2;1H3,(H,2,3,4).
What are the key properties of methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid?
methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid has a molecular weight of 297.35 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid is sourced from PubChem (CID 87060052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).