3-propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane

C16H19F3O4S — CID 67054905

IUPAC3-propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane
SMILESCC(C)C1C(S(=O)(=O)c2ccccc2C(F)(F)F)CC12OCCO2
InChIInChI=1S/C16H19F3O4S/c1-10(2)14-13(9-15(14)22-7-8-23-15)24(20,21)12-6-4-3-5-11(12)16(17,18)19/h3-6,10,13-14H,7-9H2,1-2H3
InChIKeyFJIDXUXLVZDPKW-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.27
Rot. Bonds3

About 3-propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane

3-propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane (PubChem CID 67054905) has the molecular formula C16H19F3O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is 3-propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane.

Molecular Properties

Compound Name3-propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane
PubChem CID67054905
Molecular FormulaC16H19F3O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Name3-propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane
SMILESCC(C)C1C(S(=O)(=O)c2ccccc2C(F)(F)F)CC12OCCO2
InChIInChI=1S/C16H19F3O4S/c1-10(2)14-13(9-15(14)22-7-8-23-15)24(20,21)12-6-4-3-5-11(12)16(17,18)19/h3-6,10,13-14H,7-9H2,1-2H3
InChIKeyFJIDXUXLVZDPKW-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane?
The IUPAC name of 3-propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane (CID 67054905) is 3-propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane.
What is the SMILES notation for 3-propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane?
The canonical SMILES for 3-propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane is CC(C)C1C(S(=O)(=O)c2ccccc2C(F)(F)F)CC12OCCO2.
What is the InChIKey of 3-propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane?
The InChIKey is FJIDXUXLVZDPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O4S/c1-10(2)14-13(9-15(14)22-7-8-23-15)24(20,21)12-6-4-3-5-11(12)16(17,18)19/h3-6,10,13-14H,7-9H2,1-2H3.
What are the key properties of 3-propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane?
3-propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane has a molecular weight of 364.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane is sourced from PubChem (CID 67054905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).