[3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate

C14H18F3NO5S2 — CID 87136263

IUPAC[3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1NCCCC1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H18F3NO5S2/c1-24(19,20)23-9-11-13(7-4-8-18-11)25(21,22)12-6-3-2-5-10(12)14(15,16)17/h2-3,5-6,11,13,18H,4,7-9H2,1H3
InChIKeyTVOOIXASJLSPKZ-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.58
Rot. Bonds5

About [3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate

[3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate (PubChem CID 87136263) has the molecular formula C14H18F3NO5S2 and a molecular weight of 401.43 g/mol. Its IUPAC name is [3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate
PubChem CID87136263
Molecular FormulaC14H18F3NO5S2
Molecular Weight401.43 g/mol
Exact Mass401.06
IUPAC Name[3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1NCCCC1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H18F3NO5S2/c1-24(19,20)23-9-11-13(7-4-8-18-11)25(21,22)12-6-3-2-5-10(12)14(15,16)17/h2-3,5-6,11,13,18H,4,7-9H2,1H3
InChIKeyTVOOIXASJLSPKZ-UHFFFAOYSA-N
XLogP1.58
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate?
The IUPAC name of [3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate (CID 87136263) is [3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate is CS(=O)(=O)OCC1NCCCC1S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of [3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate?
The InChIKey is TVOOIXASJLSPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO5S2/c1-24(19,20)23-9-11-13(7-4-8-18-11)25(21,22)12-6-3-2-5-10(12)14(15,16)17/h2-3,5-6,11,13,18H,4,7-9H2,1H3.
What are the key properties of [3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate?
[3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate has a molecular weight of 401.43 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 87136263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).