1-(1,1-dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone

C14H17FO4S — CID 115800343

IUPAC1-(1,1-dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)C2CCCCS2(=O)=O)c1F
InChIInChI=1S/C14H17FO4S/c1-19-12-6-4-5-10(14(12)15)9-11(16)13-7-2-3-8-20(13,17)18/h4-6,13H,2-3,7-9H2,1H3
InChIKeyXQORIARSZMYJQV-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.91
Rot. Bonds4

About 1-(1,1-dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone

1-(1,1-dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone (PubChem CID 115800343) has the molecular formula C14H17FO4S and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
PubChem CID115800343
Molecular FormulaC14H17FO4S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name1-(1,1-dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)C2CCCCS2(=O)=O)c1F
InChIInChI=1S/C14H17FO4S/c1-19-12-6-4-5-10(14(12)15)9-11(16)13-7-2-3-8-20(13,17)18/h4-6,13H,2-3,7-9H2,1H3
InChIKeyXQORIARSZMYJQV-UHFFFAOYSA-N
XLogP1.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 57398626
2-(Methanesulfonyl)-1-(4-methoxyphenyl)ethan-1-one
CID 1483466
3-(3,4-Dimethoxyphenyl)thian-4-one
CID 57840763
1-[3-[(2-Fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone
CID 47024201
3-((4-Fluorophenyl)sulfonyl)-1-(4-methoxyphenyl)-1-propanone
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2-(4,4-Difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone
CID 162413319
2,6-bis(2-methoxyphenyl)tetrahydro-4H-thiopyran-4-one
CID 2952153
1-[3-[(3-Fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone
CID 53518171
4'-Methoxy-2-[(trifluoromethyl)sulfonyl]acetophenone
CID 10085154
5-(3-Fluoro-4-methylsulfonylphenyl)-4-(3-methoxyphenyl)-2,2-dimethylfuran-3-one
CID 18385675
3-[5-Fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal
CID 56974336
2-(3-Fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143706

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone (CID 115800343) is 1-(1,1-dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone is COc1cccc(CC(=O)C2CCCCS2(=O)=O)c1F.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone?
The InChIKey is XQORIARSZMYJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4S/c1-19-12-6-4-5-10(14(12)15)9-11(16)13-7-2-3-8-20(13,17)18/h4-6,13H,2-3,7-9H2,1H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone?
1-(1,1-dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone has a molecular weight of 300.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone is sourced from PubChem (CID 115800343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).