2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonate

C7H11NO3S — CID 163105198

IUPAC2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonate
SMILESO=S(=O)([O-])CC[NH+]1C=CC=CC1
InChIInChI=1S/C7H11NO3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-4H,5-7H2,(H,9,10,11)
InChIKeyNHMXALNXWJDTMF-UHFFFAOYSA-N
MW189.24 g/mol
LogP-1.50
Rot. Bonds3

About 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonate

2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonate (PubChem CID 163105198) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonate.

Molecular Properties

Compound Name2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonate
PubChem CID163105198
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonate
SMILESO=S(=O)([O-])CC[NH+]1C=CC=CC1
InChIInChI=1S/C7H11NO3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-4H,5-7H2,(H,9,10,11)
InChIKeyNHMXALNXWJDTMF-UHFFFAOYSA-N
XLogP-1.50
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonate?
The IUPAC name of 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonate (CID 163105198) is 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonate.
What is the SMILES notation for 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonate?
The canonical SMILES for 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonate is O=S(=O)([O-])CC[NH+]1C=CC=CC1.
What is the InChIKey of 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonate?
The InChIKey is NHMXALNXWJDTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-4H,5-7H2,(H,9,10,11).
What are the key properties of 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonate?
2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonate has a molecular weight of 189.24 g/mol, XLogP of -1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonate is sourced from PubChem (CID 163105198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).