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

C16H19F3O4S — CID 67054745

IUPAC8-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C16H19F3O4S/c1-14(5-7-15(8-6-14)22-9-10-23-15)24(20,21)13-4-2-3-12(11-13)16(17,18)19/h2-4,11H,5-10H2,1H3
InChIKeyRPSDVMDIVRFDCR-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.55
Rot. Bonds2

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

8-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane (PubChem CID 67054745) has the molecular formula C16H19F3O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is 8-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
PubChem CID67054745
Molecular FormulaC16H19F3O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Name8-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C16H19F3O4S/c1-14(5-7-15(8-6-14)22-9-10-23-15)24(20,21)13-4-2-3-12(11-13)16(17,18)19/h2-4,11H,5-10H2,1H3
InChIKeyRPSDVMDIVRFDCR-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane (CID 67054745) is 8-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is RPSDVMDIVRFDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O4S/c1-14(5-7-15(8-6-14)22-9-10-23-15)24(20,21)13-4-2-3-12(11-13)16(17,18)19/h2-4,11H,5-10H2,1H3.
What are the key properties of 8-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane?
8-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 364.39 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 67054745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).