[(3S,5R)-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate

C7H12F3NO3S — CID 162588638

IUPAC[(3S,5R)-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CNC[C@H](C(F)(F)F)C1
InChIInChI=1S/C7H12F3NO3S/c1-15(12,13)14-6-2-5(3-11-4-6)7(8,9)10/h5-6,11H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyCBKUJEFRPCUUIQ-RITPCOANSA-N
MW247.24 g/mol
LogP0.50
Rot. Bonds2

About [(3S,5R)-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate

[(3S,5R)-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate (PubChem CID 162588638) has the molecular formula C7H12F3NO3S and a molecular weight of 247.24 g/mol. Its IUPAC name is [(3S,5R)-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S,5R)-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate
PubChem CID162588638
Molecular FormulaC7H12F3NO3S
Molecular Weight247.24 g/mol
Exact Mass247.05
IUPAC Name[(3S,5R)-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CNC[C@H](C(F)(F)F)C1
InChIInChI=1S/C7H12F3NO3S/c1-15(12,13)14-6-2-5(3-11-4-6)7(8,9)10/h5-6,11H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyCBKUJEFRPCUUIQ-RITPCOANSA-N
XLogP0.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 50.50
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 [(3S,5R)-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate?
The IUPAC name of [(3S,5R)-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate (CID 162588638) is [(3S,5R)-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3S,5R)-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate?
The canonical SMILES for [(3S,5R)-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1CNC[C@H](C(F)(F)F)C1.
What is the InChIKey of [(3S,5R)-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate?
The InChIKey is CBKUJEFRPCUUIQ-RITPCOANSA-N. The full InChI is InChI=1S/C7H12F3NO3S/c1-15(12,13)14-6-2-5(3-11-4-6)7(8,9)10/h5-6,11H,2-4H2,1H3/t5-,6+/m1/s1.
What are the key properties of [(3S,5R)-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate?
[(3S,5R)-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate has a molecular weight of 247.24 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate is sourced from PubChem (CID 162588638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).