9-[(4-fluorophenyl)methylsulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane

C15H20FNO4S — CID 71684336

IUPAC9-[(4-fluorophenyl)methylsulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C15H20FNO4S/c16-14-4-2-13(3-5-14)12-22(18,19)17-8-6-15(7-9-17)20-10-1-11-21-15/h2-5H,1,6-12H2
InChIKeyHAICVUWZTSQXJU-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.88
Rot. Bonds3

About 9-[(4-fluorophenyl)methylsulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane

9-[(4-fluorophenyl)methylsulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 71684336) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methylsulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methylsulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID71684336
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name9-[(4-fluorophenyl)methylsulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C15H20FNO4S/c16-14-4-2-13(3-5-14)12-22(18,19)17-8-6-15(7-9-17)20-10-1-11-21-15/h2-5H,1,6-12H2
InChIKeyHAICVUWZTSQXJU-UHFFFAOYSA-N
XLogP1.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methylsulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[(4-fluorophenyl)methylsulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane (CID 71684336) is 9-[(4-fluorophenyl)methylsulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[(4-fluorophenyl)methylsulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[(4-fluorophenyl)methylsulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane is O=S(=O)(Cc1ccc(F)cc1)N1CCC2(CC1)OCCCO2.
What is the InChIKey of 9-[(4-fluorophenyl)methylsulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is HAICVUWZTSQXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4S/c16-14-4-2-13(3-5-14)12-22(18,19)17-8-6-15(7-9-17)20-10-1-11-21-15/h2-5H,1,6-12H2.
What are the key properties of 9-[(4-fluorophenyl)methylsulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane?
9-[(4-fluorophenyl)methylsulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 329.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methylsulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 71684336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).