4,4-difluoro-1,1-dioxothiane-3-carboxylic acid

C6H8F2O4S — CID 84783339

IUPAC4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C6H8F2O4S/c7-6(8)1-2-13(11,12)3-4(6)5(9)10/h4H,1-3H2,(H,9,10)
InChIKeyQVYCXRFJDCSVHZ-UHFFFAOYSA-N
MW214.19 g/mol
LogP0.14
Rot. Bonds1

About 4,4-difluoro-1,1-dioxothiane-3-carboxylic acid

4,4-difluoro-1,1-dioxothiane-3-carboxylic acid (PubChem CID 84783339) has the molecular formula C6H8F2O4S and a molecular weight of 214.19 g/mol. Its IUPAC name is 4,4-difluoro-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
PubChem CID84783339
Molecular FormulaC6H8F2O4S
Molecular Weight214.19 g/mol
Exact Mass214.01
IUPAC Name4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C6H8F2O4S/c7-6(8)1-2-13(11,12)3-4(6)5(9)10/h4H,1-3H2,(H,9,10)
InChIKeyQVYCXRFJDCSVHZ-UHFFFAOYSA-N
XLogP0.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 51072218
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CID 122669101
3-Methyl-2-(trifluoromethylsulfonyl)pentanoic acid
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(2S,3R)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
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(2S,3S)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 21341067
4-Methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 57055231
2-(3,3-Difluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341557
2-(3-Fluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341664
2-(3,3-Difluoropropylsulfinyl)-4-methylpentanoic acid
CID 87342457
(3S)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 88151055
(3R)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 88151260
2-(Fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid
CID 178052975

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 4,4-difluoro-1,1-dioxothiane-3-carboxylic acid (CID 84783339) is 4,4-difluoro-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1,1-dioxothiane-3-carboxylic acid is O=C(O)C1CS(=O)(=O)CCC1(F)F.
What is the InChIKey of 4,4-difluoro-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is QVYCXRFJDCSVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O4S/c7-6(8)1-2-13(11,12)3-4(6)5(9)10/h4H,1-3H2,(H,9,10).
What are the key properties of 4,4-difluoro-1,1-dioxothiane-3-carboxylic acid?
4,4-difluoro-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 214.19 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 84783339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).