methyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate

C19H24F3NO5S2 — CID 18723312

IUPACmethyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(Sc3ccc(C(F)(F)F)cc3)CC2)CCOCC1
InChIInChI=1S/C19H24F3NO5S2/c1-27-17(24)18(8-12-28-13-9-18)30(25,26)23-10-6-16(7-11-23)29-15-4-2-14(3-5-15)19(20,21)22/h2-5,16H,6-13H2,1H3
InChIKeyMHTOLWBIGRASGX-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.31
Rot. Bonds5

About methyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate

methyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 18723312) has the molecular formula C19H24F3NO5S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is methyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID18723312
Molecular FormulaC19H24F3NO5S2
Molecular Weight467.53 g/mol
Exact Mass467.10
IUPAC Namemethyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(Sc3ccc(C(F)(F)F)cc3)CC2)CCOCC1
InChIInChI=1S/C19H24F3NO5S2/c1-27-17(24)18(8-12-28-13-9-18)30(25,26)23-10-6-16(7-11-23)29-15-4-2-14(3-5-15)19(20,21)22/h2-5,16H,6-13H2,1H3
InChIKeyMHTOLWBIGRASGX-UHFFFAOYSA-N
XLogP3.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of methyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate (CID 18723312) is methyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for methyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for methyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate is COC(=O)C1(S(=O)(=O)N2CCC(Sc3ccc(C(F)(F)F)cc3)CC2)CCOCC1.
What is the InChIKey of methyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is MHTOLWBIGRASGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO5S2/c1-27-17(24)18(8-12-28-13-9-18)30(25,26)23-10-6-16(7-11-23)29-15-4-2-14(3-5-15)19(20,21)22/h2-5,16H,6-13H2,1H3.
What are the key properties of methyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate?
methyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 18723312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).