4-(1-chloroethyl)pyridine-3-sulfonic acid

C7H8ClNO3S — CID 57131995

IUPAC4-(1-chloroethyl)pyridine-3-sulfonic acid
SMILESCC(Cl)c1ccncc1S(=O)(=O)O
InChIInChI=1S/C7H8ClNO3S/c1-5(8)6-2-3-9-4-7(6)13(10,11)12/h2-5H,1H3,(H,10,11,12)
InChIKeyMKELATJHUGRLMO-UHFFFAOYSA-N
MW221.66 g/mol
LogP1.63
Rot. Bonds2

About 4-(1-chloroethyl)pyridine-3-sulfonic acid

4-(1-chloroethyl)pyridine-3-sulfonic acid (PubChem CID 57131995) has the molecular formula C7H8ClNO3S and a molecular weight of 221.66 g/mol. Its IUPAC name is 4-(1-chloroethyl)pyridine-3-sulfonic acid.

Molecular Properties

Compound Name4-(1-chloroethyl)pyridine-3-sulfonic acid
PubChem CID57131995
Molecular FormulaC7H8ClNO3S
Molecular Weight221.66 g/mol
Exact Mass220.99
IUPAC Name4-(1-chloroethyl)pyridine-3-sulfonic acid
SMILESCC(Cl)c1ccncc1S(=O)(=O)O
InChIInChI=1S/C7H8ClNO3S/c1-5(8)6-2-3-9-4-7(6)13(10,11)12/h2-5H,1H3,(H,10,11,12)
InChIKeyMKELATJHUGRLMO-UHFFFAOYSA-N
XLogP1.63
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.66
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-chloroethyl)pyridine-3-sulfonic 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 4-(1-chloroethyl)pyridine-3-sulfonic acid?
The IUPAC name of 4-(1-chloroethyl)pyridine-3-sulfonic acid (CID 57131995) is 4-(1-chloroethyl)pyridine-3-sulfonic acid.
What is the SMILES notation for 4-(1-chloroethyl)pyridine-3-sulfonic acid?
The canonical SMILES for 4-(1-chloroethyl)pyridine-3-sulfonic acid is CC(Cl)c1ccncc1S(=O)(=O)O.
What is the InChIKey of 4-(1-chloroethyl)pyridine-3-sulfonic acid?
The InChIKey is MKELATJHUGRLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO3S/c1-5(8)6-2-3-9-4-7(6)13(10,11)12/h2-5H,1H3,(H,10,11,12).
What are the key properties of 4-(1-chloroethyl)pyridine-3-sulfonic acid?
4-(1-chloroethyl)pyridine-3-sulfonic acid has a molecular weight of 221.66 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)pyridine-3-sulfonic acid is sourced from PubChem (CID 57131995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).