[(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate

C12H16FNO3S — CID 141284030

IUPAC[(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CCN[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C12H16FNO3S/c1-18(15,16)17-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9/h2-5,11-12,14H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyJPIGUDCGMMCPKG-NEPJUHHUSA-N
MW273.33 g/mol
LogP1.60
Rot. Bonds3

About [(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate

[(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate (PubChem CID 141284030) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is [(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate
PubChem CID141284030
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name[(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CCN[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C12H16FNO3S/c1-18(15,16)17-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9/h2-5,11-12,14H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyJPIGUDCGMMCPKG-NEPJUHHUSA-N
XLogP1.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
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 [(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate?
The IUPAC name of [(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate (CID 141284030) is [(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate.
What is the SMILES notation for [(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate?
The canonical SMILES for [(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1CCN[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of [(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate?
The InChIKey is JPIGUDCGMMCPKG-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-18(15,16)17-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9/h2-5,11-12,14H,6-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of [(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate?
[(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate has a molecular weight of 273.33 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 141284030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).