[2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate

C12H16FNO3S — CID 87429913

IUPAC[2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCNC(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
InChIKeyJPIGUDCGMMCPKG-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.60
Rot. Bonds3

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

[2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate (PubChem CID 87429913) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is [2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate
PubChem CID87429913
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name[2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCNC(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
InChIKeyJPIGUDCGMMCPKG-UHFFFAOYSA-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'}

Analyze [2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate?
The IUPAC name of [2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate (CID 87429913) is [2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate.
What is the SMILES notation for [2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate?
The canonical SMILES for [2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate is CS(=O)(=O)OC1CCNC(c2ccc(F)cc2)C1.
What is the InChIKey of [2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate?
The InChIKey is JPIGUDCGMMCPKG-UHFFFAOYSA-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.
What are the key properties of [2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate?
[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 [2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 87429913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).