1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone

C12H13FO4S — CID 113389568

IUPAC1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(OC2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C12H13FO4S/c1-8(14)9-2-3-12(11(13)6-9)17-10-4-5-18(15,16)7-10/h2-3,6,10H,4-5,7H2,1H3
InChIKeyRYYXHKKHZAOTIG-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.59
Rot. Bonds3

About 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone

1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone (PubChem CID 113389568) has the molecular formula C12H13FO4S and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone
PubChem CID113389568
Molecular FormulaC12H13FO4S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Name1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(OC2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C12H13FO4S/c1-8(14)9-2-3-12(11(13)6-9)17-10-4-5-18(15,16)7-10/h2-3,6,10H,4-5,7H2,1H3
InChIKeyRYYXHKKHZAOTIG-UHFFFAOYSA-N
XLogP1.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide
CID 107691677
1-[3-fluoro-4-(oxolan-3-yloxy)phenyl]ethanone
CID 63559449
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine
CID 107692941
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone
CID 117428990
3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
CID 54914559
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanone
CID 63651713
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913
4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid
CID 63320702
N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine
CID 107687258
1-[3-fluoro-4-(2-methylcyclohexyl)oxyphenyl]ethanone
CID 43188667
methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate
CID 54914653
2-(1,1-dioxothiolan-3-yl)oxy-5-methylaniline
CID 61313611

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone (CID 113389568) is 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone is CC(=O)c1ccc(OC2CCS(=O)(=O)C2)c(F)c1.
What is the InChIKey of 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone?
The InChIKey is RYYXHKKHZAOTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4S/c1-8(14)9-2-3-12(11(13)6-9)17-10-4-5-18(15,16)7-10/h2-3,6,10H,4-5,7H2,1H3.
What are the key properties of 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone?
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone has a molecular weight of 272.30 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone is sourced from PubChem (CID 113389568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).