9-[4-(trifluoromethyl)phenyl]sulfonyl-2-oxa-9-azaspiro[4.5]decan-1-one

C15H16F3NO4S — CID 54591622

IUPAC9-[4-(trifluoromethyl)phenyl]sulfonyl-2-oxa-9-azaspiro[4.5]decan-1-one
SMILESO=C1OCCC12CCCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C15H16F3NO4S/c16-15(17,18)11-2-4-12(5-3-11)24(21,22)19-8-1-6-14(10-19)7-9-23-13(14)20/h2-5H,1,6-10H2
InChIKeyPWEOPACIZXLZRB-UHFFFAOYSA-N
MW363.36 g/mol
LogP2.42
Rot. Bonds2

About 9-[4-(trifluoromethyl)phenyl]sulfonyl-2-oxa-9-azaspiro[4.5]decan-1-one

9-[4-(trifluoromethyl)phenyl]sulfonyl-2-oxa-9-azaspiro[4.5]decan-1-one (PubChem CID 54591622) has the molecular formula C15H16F3NO4S and a molecular weight of 363.36 g/mol. Its IUPAC name is 9-[4-(trifluoromethyl)phenyl]sulfonyl-2-oxa-9-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name9-[4-(trifluoromethyl)phenyl]sulfonyl-2-oxa-9-azaspiro[4.5]decan-1-one
PubChem CID54591622
Molecular FormulaC15H16F3NO4S
Molecular Weight363.36 g/mol
Exact Mass363.08
IUPAC Name9-[4-(trifluoromethyl)phenyl]sulfonyl-2-oxa-9-azaspiro[4.5]decan-1-one
SMILESO=C1OCCC12CCCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C15H16F3NO4S/c16-15(17,18)11-2-4-12(5-3-11)24(21,22)19-8-1-6-14(10-19)7-9-23-13(14)20/h2-5H,1,6-10H2
InChIKeyPWEOPACIZXLZRB-UHFFFAOYSA-N
XLogP2.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(trifluoromethyl)phenyl]sulfonyl-2-oxa-9-azaspiro[4.5]decan-1-one?
The IUPAC name of 9-[4-(trifluoromethyl)phenyl]sulfonyl-2-oxa-9-azaspiro[4.5]decan-1-one (CID 54591622) is 9-[4-(trifluoromethyl)phenyl]sulfonyl-2-oxa-9-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 9-[4-(trifluoromethyl)phenyl]sulfonyl-2-oxa-9-azaspiro[4.5]decan-1-one?
The canonical SMILES for 9-[4-(trifluoromethyl)phenyl]sulfonyl-2-oxa-9-azaspiro[4.5]decan-1-one is O=C1OCCC12CCCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 9-[4-(trifluoromethyl)phenyl]sulfonyl-2-oxa-9-azaspiro[4.5]decan-1-one?
The InChIKey is PWEOPACIZXLZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4S/c16-15(17,18)11-2-4-12(5-3-11)24(21,22)19-8-1-6-14(10-19)7-9-23-13(14)20/h2-5H,1,6-10H2.
What are the key properties of 9-[4-(trifluoromethyl)phenyl]sulfonyl-2-oxa-9-azaspiro[4.5]decan-1-one?
9-[4-(trifluoromethyl)phenyl]sulfonyl-2-oxa-9-azaspiro[4.5]decan-1-one has a molecular weight of 363.36 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(trifluoromethyl)phenyl]sulfonyl-2-oxa-9-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 54591622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).