(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone

C16H19FO4S — CID 171947394

IUPAC(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone
SMILESCOc1cc(F)cc(C(=O)C2CC3CCCC(C2)S3(=O)=O)c1
InChIInChI=1S/C16H19FO4S/c1-21-13-6-10(5-12(17)9-13)16(18)11-7-14-3-2-4-15(8-11)22(14,19)20/h5-6,9,11,14-15H,2-4,7-8H2,1H3
InChIKeyGATRJFHQLXSTQK-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.76
Rot. Bonds3

About (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone

(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone (PubChem CID 171947394) has the molecular formula C16H19FO4S and a molecular weight of 326.39 g/mol. Its IUPAC name is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone
PubChem CID171947394
Molecular FormulaC16H19FO4S
Molecular Weight326.39 g/mol
Exact Mass326.10
IUPAC Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone
SMILESCOc1cc(F)cc(C(=O)C2CC3CCCC(C2)S3(=O)=O)c1
InChIInChI=1S/C16H19FO4S/c1-21-13-6-10(5-12(17)9-13)16(18)11-7-14-3-2-4-15(8-11)22(14,19)20/h5-6,9,11,14-15H,2-4,7-8H2,1H3
InChIKeyGATRJFHQLXSTQK-UHFFFAOYSA-N
XLogP2.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone with MolForge

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Related Compounds

1-(3-Methoxyphenyl)-2-(phenylsulfonyl)ethanone
CID 16750524
(E)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 57398626
1-(4-Fluorophenyl)-3-(4-methoxyphenyl)-3-(phenylsulfonyl)propan-1-one
CID 2885001
1-(3-Methoxyphenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974037
1-[3-[(2-Fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone
CID 47024201
(3R,4R)-4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 135061126
(2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one
CID 138978968
1-[3-[(3-Fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone
CID 53518171
2-(3-Fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143706
7-Tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one
CID 58143868
2-[4-Fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144302
2-[4-Fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58144550

Frequently Asked Questions

What is the IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone?
The IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone (CID 171947394) is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone.
What is the SMILES notation for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone?
The canonical SMILES for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone is COc1cc(F)cc(C(=O)C2CC3CCCC(C2)S3(=O)=O)c1.
What is the InChIKey of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone?
The InChIKey is GATRJFHQLXSTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO4S/c1-21-13-6-10(5-12(17)9-13)16(18)11-7-14-3-2-4-15(8-11)22(14,19)20/h5-6,9,11,14-15H,2-4,7-8H2,1H3.
What are the key properties of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone?
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone has a molecular weight of 326.39 g/mol, XLogP of 2.76, 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)-(3-fluoro-5-methoxyphenyl)methanone is sourced from PubChem (CID 171947394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).