2-(fluoromethyl)-1,1-dioxothietane-2-carboxylic acid

C5H7FO4S — CID 178052665

IUPAC2-(fluoromethyl)-1,1-dioxothietane-2-carboxylic acid
SMILESO=C(O)C1(CF)CCS1(=O)=O
InChIInChI=1S/C5H7FO4S/c6-3-5(4(7)8)1-2-11(5,9)10/h1-3H2,(H,7,8)
InChIKeyDVBTZZBAOYGRNS-UHFFFAOYSA-N
MW182.17 g/mol
LogP-0.40
Rot. Bonds2

About 2-(fluoromethyl)-1,1-dioxothietane-2-carboxylic acid

2-(fluoromethyl)-1,1-dioxothietane-2-carboxylic acid (PubChem CID 178052665) has the molecular formula C5H7FO4S and a molecular weight of 182.17 g/mol. Its IUPAC name is 2-(fluoromethyl)-1,1-dioxothietane-2-carboxylic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-1,1-dioxothietane-2-carboxylic acid
PubChem CID178052665
Molecular FormulaC5H7FO4S
Molecular Weight182.17 g/mol
Exact Mass182.00
IUPAC Name2-(fluoromethyl)-1,1-dioxothietane-2-carboxylic acid
SMILESO=C(O)C1(CF)CCS1(=O)=O
InChIInChI=1S/C5H7FO4S/c6-3-5(4(7)8)1-2-11(5,9)10/h1-3H2,(H,7,8)
InChIKeyDVBTZZBAOYGRNS-UHFFFAOYSA-N
XLogP-0.40
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-Dioxo-1lambda6-thietane-2-carboxylic acid
CID 67879598
2-(1,1-Dioxo-1lambda6-thietan-3-yl)acetic acid
CID 71669232
3-Fluoro-1,1-dioxo-1lambda6-thiolane-3-carboxylic acid
CID 84768658
2-(3-Fluoropropylsulfonyl)-3-methylbutanoic acid
CID 87340278
2-Fluoro-1,1-dioxothietane-2-carboxylic acid
CID 177369070
4-Fluoro-1,1-dioxothiolane-3-carboxylic acid
CID 83854510
2-(2-Fluoroethylsulfonyl)-3-methylbutanoic acid
CID 105354502
3-(Fluoromethyl)-1,1-dioxothietane-3-carboxylic acid
CID 105439854
2-(1,1-Dioxothietan-3-yl)-2-fluoroacetic acid
CID 105439855
3-(1-Fluoroethyl)-1,1-dioxothietane-3-carboxylic acid
CID 105449675
2-(1,1-Dioxothietan-3-yl)-2,2-difluoroacetic acid
CID 105452600
3-(2-Fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid
CID 105463812

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-1,1-dioxothietane-2-carboxylic acid?
The IUPAC name of 2-(fluoromethyl)-1,1-dioxothietane-2-carboxylic acid (CID 178052665) is 2-(fluoromethyl)-1,1-dioxothietane-2-carboxylic acid.
What is the SMILES notation for 2-(fluoromethyl)-1,1-dioxothietane-2-carboxylic acid?
The canonical SMILES for 2-(fluoromethyl)-1,1-dioxothietane-2-carboxylic acid is O=C(O)C1(CF)CCS1(=O)=O.
What is the InChIKey of 2-(fluoromethyl)-1,1-dioxothietane-2-carboxylic acid?
The InChIKey is DVBTZZBAOYGRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO4S/c6-3-5(4(7)8)1-2-11(5,9)10/h1-3H2,(H,7,8).
What are the key properties of 2-(fluoromethyl)-1,1-dioxothietane-2-carboxylic acid?
2-(fluoromethyl)-1,1-dioxothietane-2-carboxylic acid has a molecular weight of 182.17 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-1,1-dioxothietane-2-carboxylic acid is sourced from PubChem (CID 178052665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).