5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid

C13H15FO4S — CID 84813811

IUPAC5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid
SMILESO=C(O)C1CCS(=O)(=O)CCC1c1ccccc1F
InChIInChI=1S/C13H15FO4S/c14-12-4-2-1-3-10(12)9-5-7-19(17,18)8-6-11(9)13(15)16/h1-4,9,11H,5-8H2,(H,15,16)
InChIKeyOGEFBQZEESLGKL-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.82
Rot. Bonds2

About 5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid

5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid (PubChem CID 84813811) has the molecular formula C13H15FO4S and a molecular weight of 286.32 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid
PubChem CID84813811
Molecular FormulaC13H15FO4S
Molecular Weight286.32 g/mol
Exact Mass286.07
IUPAC Name5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid
SMILESO=C(O)C1CCS(=O)(=O)CCC1c1ccccc1F
InChIInChI=1S/C13H15FO4S/c14-12-4-2-1-3-10(12)9-5-7-19(17,18)8-6-11(9)13(15)16/h1-4,9,11H,5-8H2,(H,15,16)
InChIKeyOGEFBQZEESLGKL-UHFFFAOYSA-N
XLogP1.82
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid?
The IUPAC name of 5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid (CID 84813811) is 5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid.
What is the SMILES notation for 5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid?
The canonical SMILES for 5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid is O=C(O)C1CCS(=O)(=O)CCC1c1ccccc1F.
What is the InChIKey of 5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid?
The InChIKey is OGEFBQZEESLGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4S/c14-12-4-2-1-3-10(12)9-5-7-19(17,18)8-6-11(9)13(15)16/h1-4,9,11H,5-8H2,(H,15,16).
What are the key properties of 5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid?
5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid has a molecular weight of 286.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid is sourced from PubChem (CID 84813811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).