ethanesulfonic acid;2-pyridazin-3-ylethanol

C8H14N2O4S — CID 158922440

IUPACethanesulfonic acid;2-pyridazin-3-ylethanol
SMILESCCS(=O)(=O)O.OCCc1cccnn1
InChIInChI=1S/C6H8N2O.C2H6O3S/c9-5-3-6-2-1-4-7-8-6;1-2-6(3,4)5/h1-2,4,9H,3,5H2;2H2,1H3,(H,3,4,5)
InChIKeyJHZSPEHGTRBYLU-UHFFFAOYSA-N
MW234.28 g/mol
LogP-0.09
Rot. Bonds3

About ethanesulfonic acid;2-pyridazin-3-ylethanol

ethanesulfonic acid;2-pyridazin-3-ylethanol (PubChem CID 158922440) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is ethanesulfonic acid;2-pyridazin-3-ylethanol.

Molecular Properties

Compound Nameethanesulfonic acid;2-pyridazin-3-ylethanol
PubChem CID158922440
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Nameethanesulfonic acid;2-pyridazin-3-ylethanol
SMILESCCS(=O)(=O)O.OCCc1cccnn1
InChIInChI=1S/C6H8N2O.C2H6O3S/c9-5-3-6-2-1-4-7-8-6;1-2-6(3,4)5/h1-2,4,9H,3,5H2;2H2,1H3,(H,3,4,5)
InChIKeyJHZSPEHGTRBYLU-UHFFFAOYSA-N
XLogP-0.09
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;2-pyridazin-3-ylethanol?
The IUPAC name of ethanesulfonic acid;2-pyridazin-3-ylethanol (CID 158922440) is ethanesulfonic acid;2-pyridazin-3-ylethanol.
What is the SMILES notation for ethanesulfonic acid;2-pyridazin-3-ylethanol?
The canonical SMILES for ethanesulfonic acid;2-pyridazin-3-ylethanol is CCS(=O)(=O)O.OCCc1cccnn1.
What is the InChIKey of ethanesulfonic acid;2-pyridazin-3-ylethanol?
The InChIKey is JHZSPEHGTRBYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O.C2H6O3S/c9-5-3-6-2-1-4-7-8-6;1-2-6(3,4)5/h1-2,4,9H,3,5H2;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;2-pyridazin-3-ylethanol?
ethanesulfonic acid;2-pyridazin-3-ylethanol has a molecular weight of 234.28 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;2-pyridazin-3-ylethanol is sourced from PubChem (CID 158922440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).