(2-piperidin-1-ylphenyl) benzenesulfonate

C17H19NO3S — CID 2812556

IUPAC(2-piperidin-1-ylphenyl) benzenesulfonate
SMILESO=S(=O)(Oc1ccccc1N1CCCCC1)c1ccccc1
InChIInChI=1S/C17H19NO3S/c19-22(20,15-9-3-1-4-10-15)21-17-12-6-5-11-16(17)18-13-7-2-8-14-18/h1,3-6,9-12H,2,7-8,13-14H2
InChIKeyICJUDOGULDOXOU-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.44
Rot. Bonds4

About (2-piperidin-1-ylphenyl) benzenesulfonate

(2-piperidin-1-ylphenyl) benzenesulfonate (PubChem CID 2812556) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is (2-piperidin-1-ylphenyl) benzenesulfonate.

Molecular Properties

Compound Name(2-piperidin-1-ylphenyl) benzenesulfonate
PubChem CID2812556
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name(2-piperidin-1-ylphenyl) benzenesulfonate
SMILESO=S(=O)(Oc1ccccc1N1CCCCC1)c1ccccc1
InChIInChI=1S/C17H19NO3S/c19-22(20,15-9-3-1-4-10-15)21-17-12-6-5-11-16(17)18-13-7-2-8-14-18/h1,3-6,9-12H,2,7-8,13-14H2
InChIKeyICJUDOGULDOXOU-UHFFFAOYSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-piperidin-1-ylphenyl) benzenesulfonate?
The IUPAC name of (2-piperidin-1-ylphenyl) benzenesulfonate (CID 2812556) is (2-piperidin-1-ylphenyl) benzenesulfonate.
What is the SMILES notation for (2-piperidin-1-ylphenyl) benzenesulfonate?
The canonical SMILES for (2-piperidin-1-ylphenyl) benzenesulfonate is O=S(=O)(Oc1ccccc1N1CCCCC1)c1ccccc1.
What is the InChIKey of (2-piperidin-1-ylphenyl) benzenesulfonate?
The InChIKey is ICJUDOGULDOXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c19-22(20,15-9-3-1-4-10-15)21-17-12-6-5-11-16(17)18-13-7-2-8-14-18/h1,3-6,9-12H,2,7-8,13-14H2.
What are the key properties of (2-piperidin-1-ylphenyl) benzenesulfonate?
(2-piperidin-1-ylphenyl) benzenesulfonate has a molecular weight of 317.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-piperidin-1-ylphenyl) benzenesulfonate is sourced from PubChem (CID 2812556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).