phenyl 2-piperidin-1-ium-1-ylethanesulfonate

C13H20NO3S+ — CID 2252463

IUPACphenyl 2-piperidin-1-ium-1-ylethanesulfonate
SMILESO=S(=O)(CC[NH+]1CCCCC1)Oc1ccccc1
InChIInChI=1S/C13H19NO3S/c15-18(16,17-13-7-3-1-4-8-13)12-11-14-9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-12H2/p+1
InChIKeyPIFDRBICYDCFAU-UHFFFAOYSA-O
MW270.37 g/mol
LogP0.46
Rot. Bonds5

About phenyl 2-piperidin-1-ium-1-ylethanesulfonate

phenyl 2-piperidin-1-ium-1-ylethanesulfonate (PubChem CID 2252463) has the molecular formula C13H20NO3S+ and a molecular weight of 270.37 g/mol. Its IUPAC name is phenyl 2-piperidin-1-ium-1-ylethanesulfonate.

Molecular Properties

Compound Namephenyl 2-piperidin-1-ium-1-ylethanesulfonate
PubChem CID2252463
Molecular FormulaC13H20NO3S+
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Namephenyl 2-piperidin-1-ium-1-ylethanesulfonate
SMILESO=S(=O)(CC[NH+]1CCCCC1)Oc1ccccc1
InChIInChI=1S/C13H19NO3S/c15-18(16,17-13-7-3-1-4-8-13)12-11-14-9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-12H2/p+1
InChIKeyPIFDRBICYDCFAU-UHFFFAOYSA-O
XLogP0.46
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 phenyl 2-piperidin-1-ium-1-ylethanesulfonate?
The IUPAC name of phenyl 2-piperidin-1-ium-1-ylethanesulfonate (CID 2252463) is phenyl 2-piperidin-1-ium-1-ylethanesulfonate.
What is the SMILES notation for phenyl 2-piperidin-1-ium-1-ylethanesulfonate?
The canonical SMILES for phenyl 2-piperidin-1-ium-1-ylethanesulfonate is O=S(=O)(CC[NH+]1CCCCC1)Oc1ccccc1.
What is the InChIKey of phenyl 2-piperidin-1-ium-1-ylethanesulfonate?
The InChIKey is PIFDRBICYDCFAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19NO3S/c15-18(16,17-13-7-3-1-4-8-13)12-11-14-9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-12H2/p+1.
What are the key properties of phenyl 2-piperidin-1-ium-1-ylethanesulfonate?
phenyl 2-piperidin-1-ium-1-ylethanesulfonate has a molecular weight of 270.37 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-piperidin-1-ium-1-ylethanesulfonate is sourced from PubChem (CID 2252463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).