2-(1,2-dihydropyridin-6-yl)ethanesulfonic acid

C7H11NO3S — CID 145478465

IUPAC2-(1,2-dihydropyridin-6-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCC1=CC=CCN1
InChIInChI=1S/C7H11NO3S/c9-12(10,11)6-4-7-3-1-2-5-8-7/h1-3,8H,4-6H2,(H,9,10,11)
InChIKeyBAWJNKJQPQEHKL-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.31
Rot. Bonds3

About 2-(1,2-dihydropyridin-6-yl)ethanesulfonic acid

2-(1,2-dihydropyridin-6-yl)ethanesulfonic acid (PubChem CID 145478465) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-(1,2-dihydropyridin-6-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(1,2-dihydropyridin-6-yl)ethanesulfonic acid
PubChem CID145478465
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name2-(1,2-dihydropyridin-6-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCC1=CC=CCN1
InChIInChI=1S/C7H11NO3S/c9-12(10,11)6-4-7-3-1-2-5-8-7/h1-3,8H,4-6H2,(H,9,10,11)
InChIKeyBAWJNKJQPQEHKL-UHFFFAOYSA-N
XLogP0.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.31
H-Bond Donors ≤ 52
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-6-yl)ethanesulfonic acid?
The IUPAC name of 2-(1,2-dihydropyridin-6-yl)ethanesulfonic acid (CID 145478465) is 2-(1,2-dihydropyridin-6-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(1,2-dihydropyridin-6-yl)ethanesulfonic acid?
The canonical SMILES for 2-(1,2-dihydropyridin-6-yl)ethanesulfonic acid is O=S(=O)(O)CCC1=CC=CCN1.
What is the InChIKey of 2-(1,2-dihydropyridin-6-yl)ethanesulfonic acid?
The InChIKey is BAWJNKJQPQEHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c9-12(10,11)6-4-7-3-1-2-5-8-7/h1-3,8H,4-6H2,(H,9,10,11).
What are the key properties of 2-(1,2-dihydropyridin-6-yl)ethanesulfonic acid?
2-(1,2-dihydropyridin-6-yl)ethanesulfonic acid has a molecular weight of 189.24 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydropyridin-6-yl)ethanesulfonic acid is sourced from PubChem (CID 145478465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).