1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one

C14H17FO4S — CID 105085993

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)CC2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C14H17FO4S/c1-19-14-3-2-10(8-13(14)15)6-12(16)7-11-4-5-20(17,18)9-11/h2-3,8,11H,4-7,9H2,1H3
InChIKeyPBOWGNKUDFZJOM-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.77
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one

1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one (PubChem CID 105085993) has the molecular formula C14H17FO4S and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
PubChem CID105085993
Molecular FormulaC14H17FO4S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)CC2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C14H17FO4S/c1-19-14-3-2-10(8-13(14)15)6-12(16)7-11-4-5-20(17,18)9-11/h2-3,8,11H,4-7,9H2,1H3
InChIKeyPBOWGNKUDFZJOM-UHFFFAOYSA-N
XLogP1.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylmethylamino)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 116557505
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667196
1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 105092966
2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 61130836
1-(3-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-one
CID 82282114
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105135759
N-(4-aminocyclohexyl)-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 119474491
1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one
CID 62620066
3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66049506
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 105127199
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62622130
1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105102489

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one (CID 105085993) is 1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one is COc1ccc(CC(=O)CC2CCS(=O)(=O)C2)cc1F.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one?
The InChIKey is PBOWGNKUDFZJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4S/c1-19-14-3-2-10(8-13(14)15)6-12(16)7-11-4-5-20(17,18)9-11/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one?
1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one has a molecular weight of 300.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one is sourced from PubChem (CID 105085993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).