8-(3,4,5-trifluorophenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane

C13H14F3NO3S2 — CID 155515327

IUPAC8-(3,4,5-trifluorophenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane
SMILESO=S(=O)(c1cc(F)c(F)c(F)c1)N1CCC2(CC1)OCCS2
InChIInChI=1S/C13H14F3NO3S2/c14-10-7-9(8-11(15)12(10)16)22(18,19)17-3-1-13(2-4-17)20-5-6-21-13/h7-8H,1-6H2
InChIKeyHOZSWRSBKAHQSW-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.35
Rot. Bonds2

About 8-(3,4,5-trifluorophenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane

8-(3,4,5-trifluorophenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane (PubChem CID 155515327) has the molecular formula C13H14F3NO3S2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 8-(3,4,5-trifluorophenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(3,4,5-trifluorophenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane
PubChem CID155515327
Molecular FormulaC13H14F3NO3S2
Molecular Weight353.39 g/mol
Exact Mass353.04
IUPAC Name8-(3,4,5-trifluorophenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane
SMILESO=S(=O)(c1cc(F)c(F)c(F)c1)N1CCC2(CC1)OCCS2
InChIInChI=1S/C13H14F3NO3S2/c14-10-7-9(8-11(15)12(10)16)22(18,19)17-3-1-13(2-4-17)20-5-6-21-13/h7-8H,1-6H2
InChIKeyHOZSWRSBKAHQSW-UHFFFAOYSA-N
XLogP2.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.35
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 8-(3,4,5-trifluorophenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane?
The IUPAC name of 8-(3,4,5-trifluorophenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane (CID 155515327) is 8-(3,4,5-trifluorophenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(3,4,5-trifluorophenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(3,4,5-trifluorophenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane is O=S(=O)(c1cc(F)c(F)c(F)c1)N1CCC2(CC1)OCCS2.
What is the InChIKey of 8-(3,4,5-trifluorophenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane?
The InChIKey is HOZSWRSBKAHQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S2/c14-10-7-9(8-11(15)12(10)16)22(18,19)17-3-1-13(2-4-17)20-5-6-21-13/h7-8H,1-6H2.
What are the key properties of 8-(3,4,5-trifluorophenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane?
8-(3,4,5-trifluorophenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane has a molecular weight of 353.39 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4,5-trifluorophenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane is sourced from PubChem (CID 155515327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).