2-(4-fluoro-1,1-dioxothian-3-yl)acetic acid

C7H11FO4S — CID 84781148

IUPAC2-(4-fluoro-1,1-dioxothian-3-yl)acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCC1F
InChIInChI=1S/C7H11FO4S/c8-6-1-2-13(11,12)4-5(6)3-7(9)10/h5-6H,1-4H2,(H,9,10)
InChIKeyUNSQDICVBDHTFP-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.23
Rot. Bonds2

About 2-(4-fluoro-1,1-dioxothian-3-yl)acetic acid

2-(4-fluoro-1,1-dioxothian-3-yl)acetic acid (PubChem CID 84781148) has the molecular formula C7H11FO4S and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-(4-fluoro-1,1-dioxothian-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-1,1-dioxothian-3-yl)acetic acid
PubChem CID84781148
Molecular FormulaC7H11FO4S
Molecular Weight210.23 g/mol
Exact Mass210.04
IUPAC Name2-(4-fluoro-1,1-dioxothian-3-yl)acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCC1F
InChIInChI=1S/C7H11FO4S/c8-6-1-2-13(11,12)4-5(6)3-7(9)10/h5-6H,1-4H2,(H,9,10)
InChIKeyUNSQDICVBDHTFP-UHFFFAOYSA-N
XLogP0.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-fluoro-1,1-dioxothian-3-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

Related Compounds

2-(1,1-Dioxo-1lambda6-thian-4-yl)acetic acid
CID 51072218
1,1-Dioxo-1lambda6-thiane-2-carboxylic acid
CID 71756111
2-Methyl-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 122669101
6,6-Dioxo-6lambda6-thiaspiro[2.5]octane-1-carboxylic acid
CID 62389917
2,2-Difluoro-2-(3-hydroxy-1,1-dioxo-1lambda6-thian-3-yl)acetic acid
CID 63923868
2-Fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid
CID 79366164
2-(1,1-Dioxothiolan-3-yl)-4-fluorobutanoic acid
CID 80694793
2-(1,1-Dioxo-1lambda6-thiolan-3-yl)-2-fluoroacetic acid
CID 81357534
2-(1,1-Dioxo-1lambda6-thian-4-yl)-2-fluoroacetic acid
CID 81357640
2-(1,1-Dioxothian-3-yl)-2-fluoroacetic acid
CID 81357754
2-(3-Fluorothian-3-yl)acetic acid
CID 83816755
2-(3-Fluoro-1,1-dioxothian-3-yl)acetic acid
CID 83820761

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-1,1-dioxothian-3-yl)acetic acid?
The IUPAC name of 2-(4-fluoro-1,1-dioxothian-3-yl)acetic acid (CID 84781148) is 2-(4-fluoro-1,1-dioxothian-3-yl)acetic acid.
What is the SMILES notation for 2-(4-fluoro-1,1-dioxothian-3-yl)acetic acid?
The canonical SMILES for 2-(4-fluoro-1,1-dioxothian-3-yl)acetic acid is O=C(O)CC1CS(=O)(=O)CCC1F.
What is the InChIKey of 2-(4-fluoro-1,1-dioxothian-3-yl)acetic acid?
The InChIKey is UNSQDICVBDHTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO4S/c8-6-1-2-13(11,12)4-5(6)3-7(9)10/h5-6H,1-4H2,(H,9,10).
What are the key properties of 2-(4-fluoro-1,1-dioxothian-3-yl)acetic acid?
2-(4-fluoro-1,1-dioxothian-3-yl)acetic acid has a molecular weight of 210.23 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-1,1-dioxothian-3-yl)acetic acid is sourced from PubChem (CID 84781148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).