8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane

C15H17F3O4S — CID 67054879

IUPAC8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H17F3O4S/c16-15(17,18)11-2-1-3-13(10-11)23(19,20)12-4-6-14(7-5-12)21-8-9-22-14/h1-3,10,12H,4-9H2
InChIKeyAAWMELFKQJVPAB-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.16
Rot. Bonds2

About 8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane

8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane (PubChem CID 67054879) has the molecular formula C15H17F3O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is 8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
PubChem CID67054879
Molecular FormulaC15H17F3O4S
Molecular Weight350.36 g/mol
Exact Mass350.08
IUPAC Name8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H17F3O4S/c16-15(17,18)11-2-1-3-13(10-11)23(19,20)12-4-6-14(7-5-12)21-8-9-22-14/h1-3,10,12H,4-9H2
InChIKeyAAWMELFKQJVPAB-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane (CID 67054879) is 8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane is O=S(=O)(c1cccc(C(F)(F)F)c1)C1CCC2(CC1)OCCO2.
What is the InChIKey of 8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is AAWMELFKQJVPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4S/c16-15(17,18)11-2-1-3-13(10-11)23(19,20)12-4-6-14(7-5-12)21-8-9-22-14/h1-3,10,12H,4-9H2.
What are the key properties of 8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane?
8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 350.36 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 67054879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).