(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone

C16H17F3O4S — CID 171949302

IUPAC(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C16H17F3O4S/c17-16(18,19)23-14-7-2-1-6-13(14)15(20)10-8-11-4-3-5-12(9-10)24(11,21)22/h1-2,6-7,10-12H,3-5,8-9H2
InChIKeyGUPCYBVPZASNBT-UHFFFAOYSA-N
MW362.37 g/mol
LogP3.51
Rot. Bonds3

About (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone

(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 171949302) has the molecular formula C16H17F3O4S and a molecular weight of 362.37 g/mol. Its IUPAC name is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID171949302
Molecular FormulaC16H17F3O4S
Molecular Weight362.37 g/mol
Exact Mass362.08
IUPAC Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C16H17F3O4S/c17-16(18,19)23-14-7-2-1-6-13(14)15(20)10-8-11-4-3-5-12(9-10)24(11,21)22/h1-2,6-7,10-12H,3-5,8-9H2
InChIKeyGUPCYBVPZASNBT-UHFFFAOYSA-N
XLogP3.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone with MolForge

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Related Compounds

9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 171949300
8-oxabicyclo[3.2.1]octan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 171949290
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949292
9H-fluoren-9-ylmethyl 3-[2-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949298
2-cyclopentyl-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 114970289
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 171949468
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone
CID 171943438
(4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940539
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone
CID 171939042
3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile
CID 171946776
tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 174725073
2-(trifluoromethoxy)benzoate
CID 6933714

Frequently Asked Questions

What is the IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone (CID 171949302) is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)F)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is GUPCYBVPZASNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O4S/c17-16(18,19)23-14-7-2-1-6-13(14)15(20)10-8-11-4-3-5-12(9-10)24(11,21)22/h1-2,6-7,10-12H,3-5,8-9H2.
What are the key properties of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone?
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 362.37 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 171949302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).