2-fluoro-1,1-dioxothietane-2-carboxylic acid

C4H5FO4S — CID 177369070

IUPAC2-fluoro-1,1-dioxothietane-2-carboxylic acid
SMILESO=C(O)C1(F)CCS1(=O)=O
InChIInChI=1S/C4H5FO4S/c5-4(3(6)7)1-2-10(4,8)9/h1-2H2,(H,6,7)
InChIKeyURDLUQAJPKMSBX-UHFFFAOYSA-N
MW168.14 g/mol
LogP-0.44
Rot. Bonds1

About 2-fluoro-1,1-dioxothietane-2-carboxylic acid

2-fluoro-1,1-dioxothietane-2-carboxylic acid (PubChem CID 177369070) has the molecular formula C4H5FO4S and a molecular weight of 168.14 g/mol. Its IUPAC name is 2-fluoro-1,1-dioxothietane-2-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-1,1-dioxothietane-2-carboxylic acid
PubChem CID177369070
Molecular FormulaC4H5FO4S
Molecular Weight168.14 g/mol
Exact Mass167.99
IUPAC Name2-fluoro-1,1-dioxothietane-2-carboxylic acid
SMILESO=C(O)C1(F)CCS1(=O)=O
InChIInChI=1S/C4H5FO4S/c5-4(3(6)7)1-2-10(4,8)9/h1-2H2,(H,6,7)
InChIKeyURDLUQAJPKMSBX-UHFFFAOYSA-N
XLogP-0.44
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.14
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-Dioxo-1lambda6-thietane-2-carboxylic acid
CID 67879598
4-Trifluoromethanesulfonylbutanoic acid
CID 165996881
2-(3-Fluoropropylsulfonyl)butanoic acid
CID 87340525
2-Fluoro-4-methylsulfonylbutanoic acid
CID 153904072
2-(Fluoromethyl)-1,1-dioxothietane-2-carboxylic acid
CID 178052665
2-(2-Fluoroethylsulfonyl)propanoic acid
CID 80694396
3-(2-Fluoroethylsulfonyl)propanoic acid
CID 80694397
3-(2-Fluoroethylsulfonyl)butanoic acid
CID 80695040
3-(3-Fluoropropylsulfonyl)propanoic acid
CID 81105443
3-(3-Fluoropropylsulfonyl)butanoic acid
CID 81106101
3-(Fluoromethylsulfonyl)propanoic acid
CID 84653674
4-(Fluoromethylsulfonyl)butanoic acid
CID 84718827

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,1-dioxothietane-2-carboxylic acid?
The IUPAC name of 2-fluoro-1,1-dioxothietane-2-carboxylic acid (CID 177369070) is 2-fluoro-1,1-dioxothietane-2-carboxylic acid.
What is the SMILES notation for 2-fluoro-1,1-dioxothietane-2-carboxylic acid?
The canonical SMILES for 2-fluoro-1,1-dioxothietane-2-carboxylic acid is O=C(O)C1(F)CCS1(=O)=O.
What is the InChIKey of 2-fluoro-1,1-dioxothietane-2-carboxylic acid?
The InChIKey is URDLUQAJPKMSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5FO4S/c5-4(3(6)7)1-2-10(4,8)9/h1-2H2,(H,6,7).
What are the key properties of 2-fluoro-1,1-dioxothietane-2-carboxylic acid?
2-fluoro-1,1-dioxothietane-2-carboxylic acid has a molecular weight of 168.14 g/mol, XLogP of -0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,1-dioxothietane-2-carboxylic acid is sourced from PubChem (CID 177369070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).