3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid

C14H18FNO3S — CID 11220282

IUPAC3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C14H18FNO3S/c15-14-4-2-12(3-5-14)13-6-9-16(10-7-13)8-1-11-20(17,18)19/h2-6H,1,7-11H2,(H,17,18,19)
InChIKeyTZSHWDXUHYEZGS-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.19
Rot. Bonds5

About 3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid

3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid (PubChem CID 11220282) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid
PubChem CID11220282
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C14H18FNO3S/c15-14-4-2-12(3-5-14)13-6-9-16(10-7-13)8-1-11-20(17,18)19/h2-6H,1,7-11H2,(H,17,18,19)
InChIKeyTZSHWDXUHYEZGS-UHFFFAOYSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.19
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-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid (CID 11220282) is 3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid?
The InChIKey is TZSHWDXUHYEZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c15-14-4-2-12(3-5-14)13-6-9-16(10-7-13)8-1-11-20(17,18)19/h2-6H,1,7-11H2,(H,17,18,19).
What are the key properties of 3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid?
3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid has a molecular weight of 299.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 11220282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).