3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid

C14H19NO3S — CID 11312065

IUPAC3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CCC=C(c2ccccc2)C1
InChIInChI=1S/C14H19NO3S/c16-19(17,18)11-5-10-15-9-4-8-14(12-15)13-6-2-1-3-7-13/h1-3,6-8H,4-5,9-12H2,(H,16,17,18)
InChIKeyWEPIOJPMMAURGU-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.05
Rot. Bonds5

About 3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid

3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid (PubChem CID 11312065) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid
PubChem CID11312065
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CCC=C(c2ccccc2)C1
InChIInChI=1S/C14H19NO3S/c16-19(17,18)11-5-10-15-9-4-8-14(12-15)13-6-2-1-3-7-13/h1-3,6-8H,4-5,9-12H2,(H,16,17,18)
InChIKeyWEPIOJPMMAURGU-UHFFFAOYSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid (CID 11312065) is 3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid is O=S(=O)(O)CCCN1CCC=C(c2ccccc2)C1.
What is the InChIKey of 3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid?
The InChIKey is WEPIOJPMMAURGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-19(17,18)11-5-10-15-9-4-8-14(12-15)13-6-2-1-3-7-13/h1-3,6-8H,4-5,9-12H2,(H,16,17,18).
What are the key properties of 3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid?
3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid has a molecular weight of 281.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 11312065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).