2-(1,1-dioxothian-3-yl)-2-fluoroacetic acid

C7H11FO4S — CID 81357754

IUPAC2-(1,1-dioxothian-3-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)C1CCCS(=O)(=O)C1
InChIInChI=1S/C7H11FO4S/c8-6(7(9)10)5-2-1-3-13(11,12)4-5/h5-6H,1-4H2,(H,9,10)
InChIKeyLVKGVRFIJHGIBC-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.23
Rot. Bonds2

About 2-(1,1-dioxothian-3-yl)-2-fluoroacetic acid

2-(1,1-dioxothian-3-yl)-2-fluoroacetic acid (PubChem CID 81357754) has the molecular formula C7H11FO4S and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-(1,1-dioxothian-3-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothian-3-yl)-2-fluoroacetic acid
PubChem CID81357754
Molecular FormulaC7H11FO4S
Molecular Weight210.23 g/mol
Exact Mass210.04
IUPAC Name2-(1,1-dioxothian-3-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)C1CCCS(=O)(=O)C1
InChIInChI=1S/C7H11FO4S/c8-6(7(9)10)5-2-1-3-13(11,12)4-5/h5-6H,1-4H2,(H,9,10)
InChIKeyLVKGVRFIJHGIBC-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

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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-(3-Fluorothian-3-yl)acetic acid
CID 83816755
2-(3-Fluoro-1,1-dioxothian-3-yl)acetic acid
CID 83820761
4-(2-Fluoroethylsulfonyl)cyclohexane-1-carboxylic acid
CID 84009839

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-3-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(1,1-dioxothian-3-yl)-2-fluoroacetic acid (CID 81357754) is 2-(1,1-dioxothian-3-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(1,1-dioxothian-3-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(1,1-dioxothian-3-yl)-2-fluoroacetic acid is O=C(O)C(F)C1CCCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothian-3-yl)-2-fluoroacetic acid?
The InChIKey is LVKGVRFIJHGIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO4S/c8-6(7(9)10)5-2-1-3-13(11,12)4-5/h5-6H,1-4H2,(H,9,10).
What are the key properties of 2-(1,1-dioxothian-3-yl)-2-fluoroacetic acid?
2-(1,1-dioxothian-3-yl)-2-fluoroacetic 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-(1,1-dioxothian-3-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81357754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).