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

C7H11FO4S — CID 84677526

IUPAC2-(4-fluoro-1,1-dioxothian-4-yl)acetic acid
SMILESO=C(O)CC1(F)CCS(=O)(=O)CC1
InChIInChI=1S/C7H11FO4S/c8-7(5-6(9)10)1-3-13(11,12)4-2-7/h1-5H2,(H,9,10)
InChIKeyARRGHTLNYPKROX-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.38
Rot. Bonds2

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

2-(4-fluoro-1,1-dioxothian-4-yl)acetic acid (PubChem CID 84677526) has the molecular formula C7H11FO4S and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-(4-fluoro-1,1-dioxothian-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-1,1-dioxothian-4-yl)acetic acid
PubChem CID84677526
Molecular FormulaC7H11FO4S
Molecular Weight210.23 g/mol
Exact Mass210.04
IUPAC Name2-(4-fluoro-1,1-dioxothian-4-yl)acetic acid
SMILESO=C(O)CC1(F)CCS(=O)(=O)CC1
InChIInChI=1S/C7H11FO4S/c8-7(5-6(9)10)1-3-13(11,12)4-2-7/h1-5H2,(H,9,10)
InChIKeyARRGHTLNYPKROX-UHFFFAOYSA-N
XLogP0.38
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 ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-Dioxo-1lambda6-thiolan-3-yl)acetic acid
CID 654641
Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide
CID 1491755
2-(1,1-Dioxo-1lambda6-thian-4-yl)acetic acid
CID 51072218
2H-Thiopyran-4-carboxylic acid, tetrahydro-4-methyl-, 1,1-dioxide
CID 57911496
3,3-Dioxo-3lambda6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 84049165
2-Methyl-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 122669101
(1R,5S,6R)-3,3-dioxo-3lambda6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 135392542
3-Methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 18374666
(2S,3R)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 21341066
(2S,3S)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 21341067
2-(3-Fluoropropylsulfonyl)pentanoic acid
CID 87339949
(3S)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 88151055

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-1,1-dioxothian-4-yl)acetic acid?
The IUPAC name of 2-(4-fluoro-1,1-dioxothian-4-yl)acetic acid (CID 84677526) is 2-(4-fluoro-1,1-dioxothian-4-yl)acetic acid.
What is the SMILES notation for 2-(4-fluoro-1,1-dioxothian-4-yl)acetic acid?
The canonical SMILES for 2-(4-fluoro-1,1-dioxothian-4-yl)acetic acid is O=C(O)CC1(F)CCS(=O)(=O)CC1.
What is the InChIKey of 2-(4-fluoro-1,1-dioxothian-4-yl)acetic acid?
The InChIKey is ARRGHTLNYPKROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO4S/c8-7(5-6(9)10)1-3-13(11,12)4-2-7/h1-5H2,(H,9,10).
What are the key properties of 2-(4-fluoro-1,1-dioxothian-4-yl)acetic acid?
2-(4-fluoro-1,1-dioxothian-4-yl)acetic acid has a molecular weight of 210.23 g/mol, XLogP of 0.38, 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-4-yl)acetic acid is sourced from PubChem (CID 84677526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).