methyl 4-fluoro-1,1-dioxothiane-3-carboxylate

C7H11FO4S — CID 84781145

IUPACmethyl 4-fluoro-1,1-dioxothiane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)CCC1F
InChIInChI=1S/C7H11FO4S/c1-12-7(9)5-4-13(10,11)3-2-6(5)8/h5-6H,2-4H2,1H3
InChIKeyMCRYJIAZFDCEKO-UHFFFAOYSA-N
MW210.23 g/mol
LogP-0.07
Rot. Bonds1

About methyl 4-fluoro-1,1-dioxothiane-3-carboxylate

methyl 4-fluoro-1,1-dioxothiane-3-carboxylate (PubChem CID 84781145) has the molecular formula C7H11FO4S and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 4-fluoro-1,1-dioxothiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-1,1-dioxothiane-3-carboxylate
PubChem CID84781145
Molecular FormulaC7H11FO4S
Molecular Weight210.23 g/mol
Exact Mass210.04
IUPAC Namemethyl 4-fluoro-1,1-dioxothiane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)CCC1F
InChIInChI=1S/C7H11FO4S/c1-12-7(9)5-4-13(10,11)3-2-6(5)8/h5-6H,2-4H2,1H3
InChIKeyMCRYJIAZFDCEKO-UHFFFAOYSA-N
XLogP-0.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-2-trifluoromethanesulfonylmethyl-pentanoic acid methyl ester
CID 23573232
methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate 1,1-dioxide
CID 3271552
methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
CID 101497185
methyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate
CID 102192460
3-Fluoro-1,1-dioxothiane-3-carboxylic acid
CID 84024029
4-Fluoro-1,1-dioxothiane-3-carboxylic acid
CID 84773874
4-Fluoro-3-methyl-1,1-dioxothiane-3-carboxylic acid
CID 84781151
4,4-Difluoro-1,1-dioxothiane-3-carboxylic acid
CID 84783339
Methyl 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate
CID 84789667
Methyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate
CID 84801616
Methyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate
CID 84805323
Methyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate
CID 84813118

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-1,1-dioxothiane-3-carboxylate?
The IUPAC name of methyl 4-fluoro-1,1-dioxothiane-3-carboxylate (CID 84781145) is methyl 4-fluoro-1,1-dioxothiane-3-carboxylate.
What is the SMILES notation for methyl 4-fluoro-1,1-dioxothiane-3-carboxylate?
The canonical SMILES for methyl 4-fluoro-1,1-dioxothiane-3-carboxylate is COC(=O)C1CS(=O)(=O)CCC1F.
What is the InChIKey of methyl 4-fluoro-1,1-dioxothiane-3-carboxylate?
The InChIKey is MCRYJIAZFDCEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO4S/c1-12-7(9)5-4-13(10,11)3-2-6(5)8/h5-6H,2-4H2,1H3.
What are the key properties of methyl 4-fluoro-1,1-dioxothiane-3-carboxylate?
methyl 4-fluoro-1,1-dioxothiane-3-carboxylate has a molecular weight of 210.23 g/mol, XLogP of -0.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-1,1-dioxothiane-3-carboxylate is sourced from PubChem (CID 84781145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).