1-ethyl-2H-pyridine-2-sulfonic acid

C7H11NO3S — CID 150090004

IUPAC1-ethyl-2H-pyridine-2-sulfonic acid
SMILESCCN1C=CC=CC1S(=O)(=O)O
InChIInChI=1S/C7H11NO3S/c1-2-8-6-4-3-5-7(8)12(9,10)11/h3-7H,2H2,1H3,(H,9,10,11)
InChIKeyDTAFTJRYMACYOZ-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.61
Rot. Bonds2

About 1-ethyl-2H-pyridine-2-sulfonic acid

1-ethyl-2H-pyridine-2-sulfonic acid (PubChem CID 150090004) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 1-ethyl-2H-pyridine-2-sulfonic acid.

Molecular Properties

Compound Name1-ethyl-2H-pyridine-2-sulfonic acid
PubChem CID150090004
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name1-ethyl-2H-pyridine-2-sulfonic acid
SMILESCCN1C=CC=CC1S(=O)(=O)O
InChIInChI=1S/C7H11NO3S/c1-2-8-6-4-3-5-7(8)12(9,10)11/h3-7H,2H2,1H3,(H,9,10,11)
InChIKeyDTAFTJRYMACYOZ-UHFFFAOYSA-N
XLogP0.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.61
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 1-ethyl-2H-pyridine-2-sulfonic acid?
The IUPAC name of 1-ethyl-2H-pyridine-2-sulfonic acid (CID 150090004) is 1-ethyl-2H-pyridine-2-sulfonic acid.
What is the SMILES notation for 1-ethyl-2H-pyridine-2-sulfonic acid?
The canonical SMILES for 1-ethyl-2H-pyridine-2-sulfonic acid is CCN1C=CC=CC1S(=O)(=O)O.
What is the InChIKey of 1-ethyl-2H-pyridine-2-sulfonic acid?
The InChIKey is DTAFTJRYMACYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-2-8-6-4-3-5-7(8)12(9,10)11/h3-7H,2H2,1H3,(H,9,10,11).
What are the key properties of 1-ethyl-2H-pyridine-2-sulfonic acid?
1-ethyl-2H-pyridine-2-sulfonic acid has a molecular weight of 189.24 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2H-pyridine-2-sulfonic acid is sourced from PubChem (CID 150090004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).