pyridin-3-yl pentane-3-sulfonate

C10H15NO3S — CID 174448487

IUPACpyridin-3-yl pentane-3-sulfonate
SMILESCCC(CC)S(=O)(=O)Oc1cccnc1
InChIInChI=1S/C10H15NO3S/c1-3-10(4-2)15(12,13)14-9-6-5-7-11-8-9/h5-8,10H,3-4H2,1-2H3
InChIKeySHWVSQJBFYJULH-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.98
Rot. Bonds5

About pyridin-3-yl pentane-3-sulfonate

pyridin-3-yl pentane-3-sulfonate (PubChem CID 174448487) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is pyridin-3-yl pentane-3-sulfonate.

Molecular Properties

Compound Namepyridin-3-yl pentane-3-sulfonate
PubChem CID174448487
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Namepyridin-3-yl pentane-3-sulfonate
SMILESCCC(CC)S(=O)(=O)Oc1cccnc1
InChIInChI=1S/C10H15NO3S/c1-3-10(4-2)15(12,13)14-9-6-5-7-11-8-9/h5-8,10H,3-4H2,1-2H3
InChIKeySHWVSQJBFYJULH-UHFFFAOYSA-N
XLogP1.98
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze pyridin-3-yl pentane-3-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pyridin-3-yl propane-2-sulfonate
CID 175541468
pyridin-3-yl sulfamate
CID 130625844
2-pyridin-3-yloxybutanoic acid
CID 18796174
N,N-dimethyl-1-pyridin-3-yloxypropan-1-amine
CID 173058068
3-(4-butan-2-ylphenoxy)pyridine
CID 143794326
ethyl pyridine-3-sulfonate
CID 156789856
butane;pyridin-3-yl carbamate
CID 69137647
methyl 2-(pyridin-3-ylcarbamoyl)butanoate
CID 115187840
N-[(2R)-2-pyridin-3-yloxypropyl]pentan-3-amine
CID 94497598
pyridin-3-yl hypochlorite
CID 91164948
3-(1-phenoxypropyl)pyridine
CID 57251428
ethyl pyridin-3-ylmethanesulfonate
CID 174906539

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl pentane-3-sulfonate?
The IUPAC name of pyridin-3-yl pentane-3-sulfonate (CID 174448487) is pyridin-3-yl pentane-3-sulfonate.
What is the SMILES notation for pyridin-3-yl pentane-3-sulfonate?
The canonical SMILES for pyridin-3-yl pentane-3-sulfonate is CCC(CC)S(=O)(=O)Oc1cccnc1.
What is the InChIKey of pyridin-3-yl pentane-3-sulfonate?
The InChIKey is SHWVSQJBFYJULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-3-10(4-2)15(12,13)14-9-6-5-7-11-8-9/h5-8,10H,3-4H2,1-2H3.
What are the key properties of pyridin-3-yl pentane-3-sulfonate?
pyridin-3-yl pentane-3-sulfonate has a molecular weight of 229.30 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl pentane-3-sulfonate is sourced from PubChem (CID 174448487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).