ethane;pyridin-1-ium-1-ylmethanesulfonic acid

C8H14NO3S+ — CID 91382523

IUPACethane;pyridin-1-ium-1-ylmethanesulfonic acid
SMILESCC.O=S(=O)(O)C[n+]1ccccc1
InChIInChI=1S/C6H7NO3S.C2H6/c8-11(9,10)6-7-4-2-1-3-5-7;1-2/h1-5H,6H2;1-2H3/p+1
InChIKeyJBCGLZBGSRALQM-UHFFFAOYSA-O
MW204.27 g/mol
LogP0.85
Rot. Bonds2

About ethane;pyridin-1-ium-1-ylmethanesulfonic acid

ethane;pyridin-1-ium-1-ylmethanesulfonic acid (PubChem CID 91382523) has the molecular formula C8H14NO3S+ and a molecular weight of 204.27 g/mol. Its IUPAC name is ethane;pyridin-1-ium-1-ylmethanesulfonic acid.

Molecular Properties

Compound Nameethane;pyridin-1-ium-1-ylmethanesulfonic acid
PubChem CID91382523
Molecular FormulaC8H14NO3S+
Molecular Weight204.27 g/mol
Exact Mass204.07
IUPAC Nameethane;pyridin-1-ium-1-ylmethanesulfonic acid
SMILESCC.O=S(=O)(O)C[n+]1ccccc1
InChIInChI=1S/C6H7NO3S.C2H6/c8-11(9,10)6-7-4-2-1-3-5-7;1-2/h1-5H,6H2;1-2H3/p+1
InChIKeyJBCGLZBGSRALQM-UHFFFAOYSA-O
XLogP0.85
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;pyridin-1-ium-1-ylmethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;pyridin-1-ium-1-ylmethanesulfonic acid?
The IUPAC name of ethane;pyridin-1-ium-1-ylmethanesulfonic acid (CID 91382523) is ethane;pyridin-1-ium-1-ylmethanesulfonic acid.
What is the SMILES notation for ethane;pyridin-1-ium-1-ylmethanesulfonic acid?
The canonical SMILES for ethane;pyridin-1-ium-1-ylmethanesulfonic acid is CC.O=S(=O)(O)C[n+]1ccccc1.
What is the InChIKey of ethane;pyridin-1-ium-1-ylmethanesulfonic acid?
The InChIKey is JBCGLZBGSRALQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H7NO3S.C2H6/c8-11(9,10)6-7-4-2-1-3-5-7;1-2/h1-5H,6H2;1-2H3/p+1.
What are the key properties of ethane;pyridin-1-ium-1-ylmethanesulfonic acid?
ethane;pyridin-1-ium-1-ylmethanesulfonic acid has a molecular weight of 204.27 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;pyridin-1-ium-1-ylmethanesulfonic acid is sourced from PubChem (CID 91382523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).