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

C16H19F3O4S — CID 67054904

IUPAC2-propan-2-yl-2-[3-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane
SMILESCC(C)C1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC2(C1)OCCO2
InChIInChI=1S/C16H19F3O4S/c1-11(2)14(9-15(10-14)22-6-7-23-15)24(20,21)13-5-3-4-12(8-13)16(17,18)19/h3-5,8,11H,6-7,9-10H2,1-2H3
InChIKeyRKSYDZMAPKQWCG-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.41
Rot. Bonds3

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

2-propan-2-yl-2-[3-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane (PubChem CID 67054904) has the molecular formula C16H19F3O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-propan-2-yl-2-[3-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane.

Molecular Properties

Compound Name2-propan-2-yl-2-[3-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane
PubChem CID67054904
Molecular FormulaC16H19F3O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Name2-propan-2-yl-2-[3-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane
SMILESCC(C)C1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC2(C1)OCCO2
InChIInChI=1S/C16H19F3O4S/c1-11(2)14(9-15(10-14)22-6-7-23-15)24(20,21)13-5-3-4-12(8-13)16(17,18)19/h3-5,8,11H,6-7,9-10H2,1-2H3
InChIKeyRKSYDZMAPKQWCG-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-2-[3-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane?
The IUPAC name of 2-propan-2-yl-2-[3-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane (CID 67054904) is 2-propan-2-yl-2-[3-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane.
What is the SMILES notation for 2-propan-2-yl-2-[3-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane?
The canonical SMILES for 2-propan-2-yl-2-[3-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane is CC(C)C1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC2(C1)OCCO2.
What is the InChIKey of 2-propan-2-yl-2-[3-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane?
The InChIKey is RKSYDZMAPKQWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O4S/c1-11(2)14(9-15(10-14)22-6-7-23-15)24(20,21)13-5-3-4-12(8-13)16(17,18)19/h3-5,8,11H,6-7,9-10H2,1-2H3.
What are the key properties of 2-propan-2-yl-2-[3-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane?
2-propan-2-yl-2-[3-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane has a molecular weight of 364.39 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-2-[3-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane is sourced from PubChem (CID 67054904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).