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

C15H20F3NO4S2 — CID 135033345

IUPAC[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](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/t12-,24?/m1/s1
InChIKeyKDTAIUVBRSFHHB-CRWJYURKSA-N
MW399.46 g/mol
LogP2.98
Rot. Bonds4

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

[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate (PubChem CID 135033345) has the molecular formula C15H20F3NO4S2 and a molecular weight of 399.46 g/mol. Its IUPAC name is [(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate.

Molecular Properties

Compound Name[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
PubChem CID135033345
Molecular FormulaC15H20F3NO4S2
Molecular Weight399.46 g/mol
Exact Mass399.08
IUPAC Name[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](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/t12-,24?/m1/s1
InChIKeyKDTAIUVBRSFHHB-CRWJYURKSA-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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Frequently Asked Questions

What is the IUPAC name of [(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate?
The IUPAC name of [(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate (CID 135033345) is [(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate.
What is the SMILES notation for [(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate?
The canonical SMILES for [(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate is Cc1ccc(S(=O)(=O)N2C[C@H](OS(=O)C(F)(F)F)CC(C)(C)C2)cc1.
What is the InChIKey of [(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate?
The InChIKey is KDTAIUVBRSFHHB-CRWJYURKSA-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/t12-,24?/m1/s1.
What are the key properties of [(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate?
[(3R)-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 [(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate is sourced from PubChem (CID 135033345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).