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

C15H18F3NO4S — CID 71785145

IUPAC9-[3-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C15H18F3NO4S/c16-15(17,18)12-3-1-4-13(11-12)24(20,21)19-7-5-14(6-8-19)22-9-2-10-23-14/h1,3-4,11H,2,5-10H2
InChIKeyCDOCKLWEFOWTPP-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.62
Rot. Bonds2

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

9-[3-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 71785145) has the molecular formula C15H18F3NO4S and a molecular weight of 365.37 g/mol. Its IUPAC name is 9-[3-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[3-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID71785145
Molecular FormulaC15H18F3NO4S
Molecular Weight365.37 g/mol
Exact Mass365.09
IUPAC Name9-[3-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C15H18F3NO4S/c16-15(17,18)12-3-1-4-13(11-12)24(20,21)19-7-5-14(6-8-19)22-9-2-10-23-14/h1,3-4,11H,2,5-10H2
InChIKeyCDOCKLWEFOWTPP-UHFFFAOYSA-N
XLogP2.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-Dimethyl-4-{[3-(trifluoromethyl)phenyl]sulfonyl}morpholine
CID 2818577
8-Tosyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 2242101
8-[(2,5-Dimethylphenyl)sulfonyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6467849
8-[4-(Trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 5161344
4-Methoxy-1-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine
CID 49720663
(3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 90681256
1-Methyl-4-[(1-{[2-(trifluoromethyl)phenyl]sulfonyl}-4-piperidinyl)oxy]piperidine
CID 91916407
4-Methoxy-1-((3-(trifluoromethyl)phenyl)sulfonyl)piperidine
CID 49720662
9-((2-Fluorophenyl)sulfonyl)-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3841698
9-(2,6-Difluorobenzenesulfonyl)-1,5-dioxa-9-azaspiro[5.5]undecane
CID 24044817
9-(5,6,7,8-Tetrahydronaphthalene-2-sulfonyl)-1,5-dioxa-9-azaspiro[5.5]undecane
CID 71684333
9-((4-Fluorobenzyl)sulfonyl)-1,5-dioxa-9-azaspiro[5.5]undecane
CID 71684336

Frequently Asked Questions

What is the IUPAC name of 9-[3-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[3-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (CID 71785145) is 9-[3-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[3-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[3-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC2(CC1)OCCCO2.
What is the InChIKey of 9-[3-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is CDOCKLWEFOWTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4S/c16-15(17,18)12-3-1-4-13(11-12)24(20,21)19-7-5-14(6-8-19)22-9-2-10-23-14/h1,3-4,11H,2,5-10H2.
What are the key properties of 9-[3-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
9-[3-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 365.37 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 71785145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).