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

C14H18F3NO4S2 — CID 135033353

IUPAC[(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](OS(=O)C(F)(F)F)C2)cc1
InChIInChI=1S/C14H18F3NO4S2/c1-10-3-5-13(6-4-10)24(20,21)18-8-11(2)7-12(9-18)22-23(19)14(15,16)17/h3-6,11-12H,7-9H2,1-2H3/t11-,12-,23?/m0/s1
InChIKeyJEGHEBGFPMNDNE-VELJJMKESA-N
MW385.43 g/mol
LogP2.59
Rot. Bonds4

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

[(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate (PubChem CID 135033353) has the molecular formula C14H18F3NO4S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is [(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate.

Molecular Properties

Compound Name[(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
PubChem CID135033353
Molecular FormulaC14H18F3NO4S2
Molecular Weight385.43 g/mol
Exact Mass385.06
IUPAC Name[(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](OS(=O)C(F)(F)F)C2)cc1
InChIInChI=1S/C14H18F3NO4S2/c1-10-3-5-13(6-4-10)24(20,21)18-8-11(2)7-12(9-18)22-23(19)14(15,16)17/h3-6,11-12H,7-9H2,1-2H3/t11-,12-,23?/m0/s1
InChIKeyJEGHEBGFPMNDNE-VELJJMKESA-N
XLogP2.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate?
The IUPAC name of [(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate (CID 135033353) is [(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate.
What is the SMILES notation for [(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate?
The canonical SMILES for [(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate is Cc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](OS(=O)C(F)(F)F)C2)cc1.
What is the InChIKey of [(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate?
The InChIKey is JEGHEBGFPMNDNE-VELJJMKESA-N. The full InChI is InChI=1S/C14H18F3NO4S2/c1-10-3-5-13(6-4-10)24(20,21)18-8-11(2)7-12(9-18)22-23(19)14(15,16)17/h3-6,11-12H,7-9H2,1-2H3/t11-,12-,23?/m0/s1.
What are the key properties of [(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate?
[(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate has a molecular weight of 385.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate is sourced from PubChem (CID 135033353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).