7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one

C12H6BrF5O3S — CID 171619720

IUPAC7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one
SMILESO=C1c2c(Br)ccc(SC(F)(F)F)c2C2(OCCO2)C1(F)F
InChIInChI=1S/C12H6BrF5O3S/c13-5-1-2-6(22-12(16,17)18)8-7(5)9(19)10(14,15)11(8)20-3-4-21-11/h1-2H,3-4H2
InChIKeyMFJBIJOKRLBTBP-UHFFFAOYSA-N
MW405.14 g/mol
LogP4.09
Rot. Bonds1

About 7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one

7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one (PubChem CID 171619720) has the molecular formula C12H6BrF5O3S and a molecular weight of 405.14 g/mol. Its IUPAC name is 7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one.

Molecular Properties

Compound Name7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one
PubChem CID171619720
Molecular FormulaC12H6BrF5O3S
Molecular Weight405.14 g/mol
Exact Mass403.91
IUPAC Name7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one
SMILESO=C1c2c(Br)ccc(SC(F)(F)F)c2C2(OCCO2)C1(F)F
InChIInChI=1S/C12H6BrF5O3S/c13-5-1-2-6(22-12(16,17)18)8-7(5)9(19)10(14,15)11(8)20-3-4-21-11/h1-2H,3-4H2
InChIKeyMFJBIJOKRLBTBP-UHFFFAOYSA-N
XLogP4.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.14
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one?
The IUPAC name of 7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one (CID 171619720) is 7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one.
What is the SMILES notation for 7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one?
The canonical SMILES for 7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one is O=C1c2c(Br)ccc(SC(F)(F)F)c2C2(OCCO2)C1(F)F.
What is the InChIKey of 7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one?
The InChIKey is MFJBIJOKRLBTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF5O3S/c13-5-1-2-6(22-12(16,17)18)8-7(5)9(19)10(14,15)11(8)20-3-4-21-11/h1-2H,3-4H2.
What are the key properties of 7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one?
7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one has a molecular weight of 405.14 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-bromo-2',2'-difluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-indene]-1'-one is sourced from PubChem (CID 171619720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).