9-(2,3,4-trifluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

C14H16F3NO4S — CID 5221118

IUPAC9-(2,3,4-trifluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(c1ccc(F)c(F)c1F)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C14H16F3NO4S/c15-10-2-3-11(13(17)12(10)16)23(19,20)18-6-4-14(5-7-18)21-8-1-9-22-14/h2-3H,1,4-9H2
InChIKeyOEBRNWUHFBDZNU-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.02
Rot. Bonds2

About 9-(2,3,4-trifluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

9-(2,3,4-trifluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 5221118) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is 9-(2,3,4-trifluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(2,3,4-trifluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID5221118
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Name9-(2,3,4-trifluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(c1ccc(F)c(F)c1F)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C14H16F3NO4S/c15-10-2-3-11(13(17)12(10)16)23(19,20)18-6-4-14(5-7-18)21-8-1-9-22-14/h2-3H,1,4-9H2
InChIKeyOEBRNWUHFBDZNU-UHFFFAOYSA-N
XLogP2.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2,3,4-trifluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(2,3,4-trifluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (CID 5221118) is 9-(2,3,4-trifluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(2,3,4-trifluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(2,3,4-trifluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is O=S(=O)(c1ccc(F)c(F)c1F)N1CCC2(CC1)OCCCO2.
What is the InChIKey of 9-(2,3,4-trifluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is OEBRNWUHFBDZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c15-10-2-3-11(13(17)12(10)16)23(19,20)18-6-4-14(5-7-18)21-8-1-9-22-14/h2-3H,1,4-9H2.
What are the key properties of 9-(2,3,4-trifluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
9-(2,3,4-trifluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 351.35 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3,4-trifluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 5221118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).