3-(3,4-dihydropyridin-6-yl)propane-1-sulfonic acid

C8H13NO3S — CID 56612143

IUPAC3-(3,4-dihydropyridin-6-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC1=CCCC=N1
InChIInChI=1S/C8H13NO3S/c10-13(11,12)7-3-5-8-4-1-2-6-9-8/h4,6H,1-3,5,7H2,(H,10,11,12)
InChIKeyUZCYGZZLHSADHY-UHFFFAOYSA-N
MW203.26 g/mol
LogP1.40
Rot. Bonds4

About 3-(3,4-dihydropyridin-6-yl)propane-1-sulfonic acid

3-(3,4-dihydropyridin-6-yl)propane-1-sulfonic acid (PubChem CID 56612143) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 3-(3,4-dihydropyridin-6-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3,4-dihydropyridin-6-yl)propane-1-sulfonic acid
PubChem CID56612143
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name3-(3,4-dihydropyridin-6-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC1=CCCC=N1
InChIInChI=1S/C8H13NO3S/c10-13(11,12)7-3-5-8-4-1-2-6-9-8/h4,6H,1-3,5,7H2,(H,10,11,12)
InChIKeyUZCYGZZLHSADHY-UHFFFAOYSA-N
XLogP1.40
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 51.40
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

6-Ethyl-3-methylsulfonyl-3,4-dihydropyridine
CID 163689115

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydropyridin-6-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(3,4-dihydropyridin-6-yl)propane-1-sulfonic acid (CID 56612143) is 3-(3,4-dihydropyridin-6-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3,4-dihydropyridin-6-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3,4-dihydropyridin-6-yl)propane-1-sulfonic acid is O=S(=O)(O)CCCC1=CCCC=N1.
What is the InChIKey of 3-(3,4-dihydropyridin-6-yl)propane-1-sulfonic acid?
The InChIKey is UZCYGZZLHSADHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c10-13(11,12)7-3-5-8-4-1-2-6-9-8/h4,6H,1-3,5,7H2,(H,10,11,12).
What are the key properties of 3-(3,4-dihydropyridin-6-yl)propane-1-sulfonic acid?
3-(3,4-dihydropyridin-6-yl)propane-1-sulfonic acid has a molecular weight of 203.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydropyridin-6-yl)propane-1-sulfonic acid is sourced from PubChem (CID 56612143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).