9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

C16H17F6NO4S — CID 3858399

IUPAC9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C16H17F6NO4S/c17-15(18,19)11-8-12(16(20,21)22)10-13(9-11)28(24,25)23-4-2-14(3-5-23)26-6-1-7-27-14/h8-10H,1-7H2
InChIKeyZOFALZLSZYTRNW-UHFFFAOYSA-N
MW433.37 g/mol
LogP3.64
Rot. Bonds2

About 9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 3858399) has the molecular formula C16H17F6NO4S and a molecular weight of 433.37 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID3858399
Molecular FormulaC16H17F6NO4S
Molecular Weight433.37 g/mol
Exact Mass433.08
IUPAC Name9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C16H17F6NO4S/c17-15(18,19)11-8-12(16(20,21)22)10-13(9-11)28(24,25)23-4-2-14(3-5-23)26-6-1-7-27-14/h8-10H,1-7H2
InChIKeyZOFALZLSZYTRNW-UHFFFAOYSA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (CID 3858399) is 9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)OCCCO2.
What is the InChIKey of 9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is ZOFALZLSZYTRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NO4S/c17-15(18,19)11-8-12(16(20,21)22)10-13(9-11)28(24,25)23-4-2-14(3-5-23)26-6-1-7-27-14/h8-10H,1-7H2.
What are the key properties of 9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 433.37 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 3858399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).