8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C21H22F4N2O6S — CID 155852803

About 8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155852803) has the molecular formula C21H22F4N2O6S and a molecular weight of 506.47 g/mol. Its IUPAC name is 8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• PubChem CID: 155852803
• Molecular Formula: C21H22F4N2O6S
• Molecular Weight: 506.47 g/mol
• Exact Mass: 506.11
• IUPAC Name: 8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)CC(Oc1cccnc1)CO2
• InChI: InChI=1S/C19H21FN2O4S.C2HF3O2/c20-15-3-5-18(6-4-15)27(23,24)22-10-7-19(8-11-22)12-17(14-25-19)26-16-2-1-9-21-13-16;3-2(4,5)1(6)7/h1-6,9,13,17H,7-8,10-12,14H2;(H,6,7)
• InChIKey: BJEOHYWCMAMIFI-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.47
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155852803) is 8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)CC(Oc1cccnc1)CO2.

What is the InChIKey of 8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The InChIKey is BJEOHYWCMAMIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4S.C2HF3O2/c20-15-3-5-18(6-4-15)27(23,24)22-10-7-19(8-11-22)12-17(14-25-19)26-16-2-1-9-21-13-16;3-2(4,5)1(6)7/h1-6,9,13,17H,7-8,10-12,14H2;(H,6,7).

What are the key properties of 8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 506.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).