3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid

C17H21NO3S — CID 87886254

IUPAC3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCc1cc(CCCc2ccccc2)ccn1
InChIInChI=1S/C17H21NO3S/c19-22(20,21)13-5-10-17-14-16(11-12-18-17)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,11-12,14H,4-5,8-10,13H2,(H,19,20,21)
InChIKeyYOBWULNYEFAQEO-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.08
Rot. Bonds8

About 3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid

3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid (PubChem CID 87886254) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid
PubChem CID87886254
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCc1cc(CCCc2ccccc2)ccn1
InChIInChI=1S/C17H21NO3S/c19-22(20,21)13-5-10-17-14-16(11-12-18-17)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,11-12,14H,4-5,8-10,13H2,(H,19,20,21)
InChIKeyYOBWULNYEFAQEO-UHFFFAOYSA-N
XLogP3.08
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.08
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-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid (CID 87886254) is 3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid is O=S(=O)(O)CCCc1cc(CCCc2ccccc2)ccn1.
What is the InChIKey of 3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid?
The InChIKey is YOBWULNYEFAQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-22(20,21)13-5-10-17-14-16(11-12-18-17)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,11-12,14H,4-5,8-10,13H2,(H,19,20,21).
What are the key properties of 3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid?
3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid has a molecular weight of 319.43 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid is sourced from PubChem (CID 87886254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).