2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid

C13H15FO4S — CID 171318653

IUPAC2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid
SMILESO=C(O)CC1(c2ccccc2F)CCS(=O)(=O)CC1
InChIInChI=1S/C13H15FO4S/c14-11-4-2-1-3-10(11)13(9-12(15)16)5-7-19(17,18)8-6-13/h1-4H,5-9H2,(H,15,16)
InChIKeyPDPLMKQMCLRQAD-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.75
Rot. Bonds3

About 2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid

2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid (PubChem CID 171318653) has the molecular formula C13H15FO4S and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid
PubChem CID171318653
Molecular FormulaC13H15FO4S
Molecular Weight286.32 g/mol
Exact Mass286.07
IUPAC Name2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid
SMILESO=C(O)CC1(c2ccccc2F)CCS(=O)(=O)CC1
InChIInChI=1S/C13H15FO4S/c14-11-4-2-1-3-10(11)13(9-12(15)16)5-7-19(17,18)8-6-13/h1-4H,5-9H2,(H,15,16)
InChIKeyPDPLMKQMCLRQAD-UHFFFAOYSA-N
XLogP1.75
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic 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 2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid?
The IUPAC name of 2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid (CID 171318653) is 2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid?
The canonical SMILES for 2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid is O=C(O)CC1(c2ccccc2F)CCS(=O)(=O)CC1.
What is the InChIKey of 2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid?
The InChIKey is PDPLMKQMCLRQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4S/c14-11-4-2-1-3-10(11)13(9-12(15)16)5-7-19(17,18)8-6-13/h1-4H,5-9H2,(H,15,16).
What are the key properties of 2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid?
2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid has a molecular weight of 286.32 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid is sourced from PubChem (CID 171318653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).