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

C8H12F2O4S — CID 84801616

IUPACmethyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate
SMILESCOC(=O)C1(C)CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C8H12F2O4S/c1-7(6(11)14-2)5-15(12,13)4-3-8(7,9)10/h3-5H2,1-2H3
InChIKeyVHRDTCNGGJOSGE-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.62
Rot. Bonds1

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

methyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate (PubChem CID 84801616) has the molecular formula C8H12F2O4S and a molecular weight of 242.24 g/mol. Its IUPAC name is methyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate
PubChem CID84801616
Molecular FormulaC8H12F2O4S
Molecular Weight242.24 g/mol
Exact Mass242.04
IUPAC Namemethyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate
SMILESCOC(=O)C1(C)CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C8H12F2O4S/c1-7(6(11)14-2)5-15(12,13)4-3-8(7,9)10/h3-5H2,1-2H3
InChIKeyVHRDTCNGGJOSGE-UHFFFAOYSA-N
XLogP0.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methyl-2-trifluoromethanesulfonylmethyl-pentanoic acid methyl ester
CID 23573232
Methyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate
CID 57425796
Methyl 5,5,6,6,6-pentafluoro-2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)-2-methylhexanoate
CID 57788366
Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoate
CID 57788368
Methyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanoate
CID 57788374
Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788395
Methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate
CID 86760080
[1,1-Dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate
CID 166570785
[1,1-Dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate
CID 166570829
Methyl 3,3-difluoro-2,2,4-trimethyl-4-methylsulfonylpentanoate
CID 169922758
Methyl 4-fluoro-1,1-dioxothiane-3-carboxylate
CID 84781145
4-Fluoro-3-methyl-1,1-dioxothiane-3-carboxylic acid
CID 84781151

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate?
The IUPAC name of methyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate (CID 84801616) is methyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate.
What is the SMILES notation for methyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate?
The canonical SMILES for methyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate is COC(=O)C1(C)CS(=O)(=O)CCC1(F)F.
What is the InChIKey of methyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate?
The InChIKey is VHRDTCNGGJOSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4S/c1-7(6(11)14-2)5-15(12,13)4-3-8(7,9)10/h3-5H2,1-2H3.
What are the key properties of methyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate?
methyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate has a molecular weight of 242.24 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate is sourced from PubChem (CID 84801616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).