[(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite

C13H19NO3S — CID 91247596

IUPAC[(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite
SMILESCc1ccc(C(OS(=O)O)C2CCNCC2)cc1
InChIInChI=1S/C13H19NO3S/c1-10-2-4-11(5-3-10)13(17-18(15)16)12-6-8-14-9-7-12/h2-5,12-14H,6-9H2,1H3,(H,15,16)
InChIKeyFXUVPXVKEMISLA-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.19
Rot. Bonds4

About [(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite

[(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite (PubChem CID 91247596) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is [(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite.

Molecular Properties

Compound Name[(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite
PubChem CID91247596
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name[(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite
SMILESCc1ccc(C(OS(=O)O)C2CCNCC2)cc1
InChIInChI=1S/C13H19NO3S/c1-10-2-4-11(5-3-10)13(17-18(15)16)12-6-8-14-9-7-12/h2-5,12-14H,6-9H2,1H3,(H,15,16)
InChIKeyFXUVPXVKEMISLA-UHFFFAOYSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite?
The IUPAC name of [(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite (CID 91247596) is [(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite.
What is the SMILES notation for [(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite?
The canonical SMILES for [(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite is Cc1ccc(C(OS(=O)O)C2CCNCC2)cc1.
What is the InChIKey of [(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite?
The InChIKey is FXUVPXVKEMISLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10-2-4-11(5-3-10)13(17-18(15)16)12-6-8-14-9-7-12/h2-5,12-14H,6-9H2,1H3,(H,15,16).
What are the key properties of [(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite?
[(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite has a molecular weight of 269.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite is sourced from PubChem (CID 91247596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).