[5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate

C15H20F3NO4S2 — CID 102494328

IUPAC[5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
SMILESCc1ccc(S(=O)(=O)N2CC(OS(=O)C(F)(F)F)CC(C)(C)C2)cc1
InChIInChI=1S/C15H20F3NO4S2/c1-11-4-6-13(7-5-11)25(21,22)19-9-12(8-14(2,3)10-19)23-24(20)15(16,17)18/h4-7,12H,8-10H2,1-3H3
InChIKeyKDTAIUVBRSFHHB-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.98
Rot. Bonds4

About [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate

[5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate (PubChem CID 102494328) has the molecular formula C15H20F3NO4S2 and a molecular weight of 399.46 g/mol. Its IUPAC name is [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate.

Molecular Properties

Compound Name[5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
PubChem CID102494328
Molecular FormulaC15H20F3NO4S2
Molecular Weight399.46 g/mol
Exact Mass399.08
IUPAC Name[5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
SMILESCc1ccc(S(=O)(=O)N2CC(OS(=O)C(F)(F)F)CC(C)(C)C2)cc1
InChIInChI=1S/C15H20F3NO4S2/c1-11-4-6-13(7-5-11)25(21,22)19-9-12(8-14(2,3)10-19)23-24(20)15(16,17)18/h4-7,12H,8-10H2,1-3H3
InChIKeyKDTAIUVBRSFHHB-UHFFFAOYSA-N
XLogP2.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-Dimethyl-4-{[3-(trifluoromethyl)phenyl]sulfonyl}morpholine
CID 2818577
N-Methyl-N-[(oxan-4-YL)methyl]-4-(trifluoromethyl)benzene-1-sulfonamide
CID 91905233
2,6-Dimethyl-4-[(4-methylphenyl)sulfonyl]morpholine
CID 2832225
1-[(4-Methylphenyl)sulfonyl]-3-(trifluoromethyl)piperidine
CID 2929930
4-((2-Methoxyethoxy)methyl)-1-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine
CID 49677834
4-Methoxy-1-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine
CID 49720663
N-Methyl-N-[(4-methyloxan-4-YL)methyl]-3-(trifluoromethyl)benzene-1-sulfonamide
CID 71686945
3-Fluoro-N,4-dimethyl-N-[(4-methyloxan-4-YL)methyl]benzene-1-sulfonamide
CID 71686950
N-Methyl-N-[(4-methyloxan-4-YL)methyl]-2-(trifluoromethyl)benzene-1-sulfonamide
CID 71686951
N-Methyl-N-[(4-methyloxan-4-YL)methyl]-4-(trifluoromethyl)benzene-1-sulfonamide
CID 71686952
1-(4-((4-(Trifluoromethyl)phenyl)sulfonyl)piperazin-1-yl)propan-2-ol
CID 71783551
(3S,4R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3,4-diol
CID 145978121

Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate?
The IUPAC name of [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate (CID 102494328) is [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate.
What is the SMILES notation for [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate?
The canonical SMILES for [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate is Cc1ccc(S(=O)(=O)N2CC(OS(=O)C(F)(F)F)CC(C)(C)C2)cc1.
What is the InChIKey of [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate?
The InChIKey is KDTAIUVBRSFHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO4S2/c1-11-4-6-13(7-5-11)25(21,22)19-9-12(8-14(2,3)10-19)23-24(20)15(16,17)18/h4-7,12H,8-10H2,1-3H3.
What are the key properties of [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate?
[5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate has a molecular weight of 399.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate is sourced from PubChem (CID 102494328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).