3-pyridin-4-ylpropane-1-sulfonic acid

C8H11NO3S — CID 88691160

IUPAC3-pyridin-4-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCc1ccncc1
InChIInChI=1S/C8H11NO3S/c10-13(11,12)7-1-2-8-3-5-9-6-4-8/h3-6H,1-2,7H2,(H,10,11,12)
InChIKeySENRUNLDJGFTEM-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.90
Rot. Bonds4

About 3-pyridin-4-ylpropane-1-sulfonic acid

3-pyridin-4-ylpropane-1-sulfonic acid (PubChem CID 88691160) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 3-pyridin-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-pyridin-4-ylpropane-1-sulfonic acid
PubChem CID88691160
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name3-pyridin-4-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCc1ccncc1
InChIInChI=1S/C8H11NO3S/c10-13(11,12)7-1-2-8-3-5-9-6-4-8/h3-6H,1-2,7H2,(H,10,11,12)
InChIKeySENRUNLDJGFTEM-UHFFFAOYSA-N
XLogP0.90
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

4-pyridin-4-ylbutane-1-sulfonic acid
CID 139889717
CID 170845022
CID 170845022
hydroxy-oxo-(2-pyridin-4-ylethyl)-sulfanylidene-λ6-sulfane
CID 22944914
3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid
CID 87886254
4-(2-pyridin-4-ylethyl)pyridine;4-(3-pyridin-4-ylpropyl)pyridine
CID 161134187
10-phenyldecane-1-sulfonic acid
CID 58984189
8-pyridin-3-yloctane-1-sulfonic acid
CID 102468636
4-(2-ethylsulfonylethyl)pyridine
CID 59155282
4-(4-aminophenyl)butane-1-sulfonic acid
CID 87801899
3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid
CID 141074185
2-(2-pyridin-4-ylethylsulfonyl)acetic acid
CID 60891673
4-pyridin-4-ylbutanethioic S-acid
CID 87873315

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropane-1-sulfonic acid?
The IUPAC name of 3-pyridin-4-ylpropane-1-sulfonic acid (CID 88691160) is 3-pyridin-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 3-pyridin-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 3-pyridin-4-ylpropane-1-sulfonic acid is O=S(=O)(O)CCCc1ccncc1.
What is the InChIKey of 3-pyridin-4-ylpropane-1-sulfonic acid?
The InChIKey is SENRUNLDJGFTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c10-13(11,12)7-1-2-8-3-5-9-6-4-8/h3-6H,1-2,7H2,(H,10,11,12).
What are the key properties of 3-pyridin-4-ylpropane-1-sulfonic acid?
3-pyridin-4-ylpropane-1-sulfonic acid has a molecular weight of 201.25 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 88691160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).