(3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone

C16H18F2O4S — CID 171940589

IUPAC(3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOc1cc(C(=O)C2CC3CCCC(C2)S3(=O)=O)cc(F)c1F
InChIInChI=1S/C16H18F2O4S/c1-22-14-8-10(7-13(17)15(14)18)16(19)9-5-11-3-2-4-12(6-9)23(11,20)21/h7-9,11-12H,2-6H2,1H3
InChIKeyRXJFUPPQTYSVOA-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.90
Rot. Bonds3

About (3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone

(3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171940589) has the molecular formula C16H18F2O4S and a molecular weight of 344.38 g/mol. Its IUPAC name is (3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171940589
Molecular FormulaC16H18F2O4S
Molecular Weight344.38 g/mol
Exact Mass344.09
IUPAC Name(3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOc1cc(C(=O)C2CC3CCCC(C2)S3(=O)=O)cc(F)c1F
InChIInChI=1S/C16H18F2O4S/c1-22-14-8-10(7-13(17)15(14)18)16(19)9-5-11-3-2-4-12(6-9)23(11,20)21/h7-9,11-12H,2-6H2,1H3
InChIKeyRXJFUPPQTYSVOA-UHFFFAOYSA-N
XLogP2.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone with MolForge

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Related Compounds

1-(3-Methoxyphenyl)-2-(phenylsulfonyl)ethanone
CID 16750524
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CID 57398626
1-(4-Fluorophenyl)-3-(4-methoxyphenyl)-3-(phenylsulfonyl)propan-1-one
CID 2885001
1-(3-Methoxyphenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974037
(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
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
2-[3-Methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58144792
1-[4-(Propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 58144818

Frequently Asked Questions

What is the IUPAC name of (3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171940589) is (3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone is COc1cc(C(=O)C2CC3CCCC(C2)S3(=O)=O)cc(F)c1F.
What is the InChIKey of (3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is RXJFUPPQTYSVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O4S/c1-22-14-8-10(7-13(17)15(14)18)16(19)9-5-11-3-2-4-12(6-9)23(11,20)21/h7-9,11-12H,2-6H2,1H3.
What are the key properties of (3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 344.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluoro-5-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171940589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).