1-(chloromethylsulfonyl)-4-phenylpiperidine

C12H16ClNO2S — CID 63664113

IUPAC1-(chloromethylsulfonyl)-4-phenylpiperidine
SMILESO=S(=O)(CCl)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C12H16ClNO2S/c13-10-17(15,16)14-8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyGADJRIREBDDNPT-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.39
Rot. Bonds3

About 1-(chloromethylsulfonyl)-4-phenylpiperidine

1-(chloromethylsulfonyl)-4-phenylpiperidine (PubChem CID 63664113) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 1-(chloromethylsulfonyl)-4-phenylpiperidine.

Molecular Properties

Compound Name1-(chloromethylsulfonyl)-4-phenylpiperidine
PubChem CID63664113
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name1-(chloromethylsulfonyl)-4-phenylpiperidine
SMILESO=S(=O)(CCl)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C12H16ClNO2S/c13-10-17(15,16)14-8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyGADJRIREBDDNPT-UHFFFAOYSA-N
XLogP2.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfonyl)-4-phenylpiperidine?
The IUPAC name of 1-(chloromethylsulfonyl)-4-phenylpiperidine (CID 63664113) is 1-(chloromethylsulfonyl)-4-phenylpiperidine.
What is the SMILES notation for 1-(chloromethylsulfonyl)-4-phenylpiperidine?
The canonical SMILES for 1-(chloromethylsulfonyl)-4-phenylpiperidine is O=S(=O)(CCl)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 1-(chloromethylsulfonyl)-4-phenylpiperidine?
The InChIKey is GADJRIREBDDNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c13-10-17(15,16)14-8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of 1-(chloromethylsulfonyl)-4-phenylpiperidine?
1-(chloromethylsulfonyl)-4-phenylpiperidine has a molecular weight of 273.78 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfonyl)-4-phenylpiperidine is sourced from PubChem (CID 63664113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).