1-pyridin-3-ylpropane-2-sulfonic acid

C8H11NO3S — CID 162352665

IUPAC1-pyridin-3-ylpropane-2-sulfonic acid
SMILESCC(Cc1cccnc1)S(=O)(=O)O
InChIInChI=1S/C8H11NO3S/c1-7(13(10,11)12)5-8-3-2-4-9-6-8/h2-4,6-7H,5H2,1H3,(H,10,11,12)
InChIKeyYMDLBTKLZASPTM-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.90
Rot. Bonds3

About 1-pyridin-3-ylpropane-2-sulfonic acid

1-pyridin-3-ylpropane-2-sulfonic acid (PubChem CID 162352665) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 1-pyridin-3-ylpropane-2-sulfonic acid.

Molecular Properties

Compound Name1-pyridin-3-ylpropane-2-sulfonic acid
PubChem CID162352665
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name1-pyridin-3-ylpropane-2-sulfonic acid
SMILESCC(Cc1cccnc1)S(=O)(=O)O
InChIInChI=1S/C8H11NO3S/c1-7(13(10,11)12)5-8-3-2-4-9-6-8/h2-4,6-7H,5H2,1H3,(H,10,11,12)
InChIKeyYMDLBTKLZASPTM-UHFFFAOYSA-N
XLogP0.90
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.90
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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Related Compounds

1-methylsulfonyl-3-pyridin-3-ylpropan-2-ol
CID 115832186
(2S)-4-methyl-1-pyridin-3-ylpentan-2-amine
CID 94470637
2-methyl-1-pyridin-3-ylpentan-3-one
CID 57063498
iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)
CID 159970189
platinum(2+);propan-2-amine;pyridin-3-ylmethanol;dichloride
CID 11964438
(2S)-1-pyridin-3-ylbutan-2-amine
CID 93246137
(1-amino-2-pyridin-3-ylethyl)phosphonic acid
CID 15083562
(2S)-4-methyl-2-[methyl(propan-2-yl)amino]-1-pyridin-3-ylpentan-3-one
CID 177080585
2-methyl-1-phenyl-3-pyridin-3-ylpropan-1-one
CID 104845055
3-(2,2-dimethoxyethyl)pyridine
CID 118705230
1-nitroso-2-pyridin-3-ylethanamine
CID 154954091
diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
CID 67382967

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-ylpropane-2-sulfonic acid?
The IUPAC name of 1-pyridin-3-ylpropane-2-sulfonic acid (CID 162352665) is 1-pyridin-3-ylpropane-2-sulfonic acid.
What is the SMILES notation for 1-pyridin-3-ylpropane-2-sulfonic acid?
The canonical SMILES for 1-pyridin-3-ylpropane-2-sulfonic acid is CC(Cc1cccnc1)S(=O)(=O)O.
What is the InChIKey of 1-pyridin-3-ylpropane-2-sulfonic acid?
The InChIKey is YMDLBTKLZASPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-7(13(10,11)12)5-8-3-2-4-9-6-8/h2-4,6-7H,5H2,1H3,(H,10,11,12).
What are the key properties of 1-pyridin-3-ylpropane-2-sulfonic acid?
1-pyridin-3-ylpropane-2-sulfonic acid has a molecular weight of 201.25 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-ylpropane-2-sulfonic acid is sourced from PubChem (CID 162352665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).