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

C9H14F2O4S — CID 84805323

IUPACmethyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate
SMILESCCC1(C(=O)OC)CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C9H14F2O4S/c1-3-8(7(12)15-2)6-16(13,14)5-4-9(8,10)11/h3-6H2,1-2H3
InChIKeyQXFIIGLAMLKWFS-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.01
Rot. Bonds2

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

methyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate (PubChem CID 84805323) has the molecular formula C9H14F2O4S and a molecular weight of 256.27 g/mol. Its IUPAC name is methyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate
PubChem CID84805323
Molecular FormulaC9H14F2O4S
Molecular Weight256.27 g/mol
Exact Mass256.06
IUPAC Namemethyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate
SMILESCCC1(C(=O)OC)CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C9H14F2O4S/c1-3-8(7(12)15-2)6-16(13,14)5-4-9(8,10)11/h3-6H2,1-2H3
InChIKeyQXFIIGLAMLKWFS-UHFFFAOYSA-N
XLogP1.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.01
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 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 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788395
Methyl 2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788421
[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 3-ethyl-4-fluorothiane-3-carboxylate
CID 84779163
Methyl 4-fluoro-1,1-dioxothiane-3-carboxylate
CID 84781145
Methyl 4,4-difluoro-3-methylthiane-3-carboxylate
CID 84781204
Methyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate
CID 84789665

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate?
The IUPAC name of methyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate (CID 84805323) is methyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate.
What is the SMILES notation for methyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate?
The canonical SMILES for methyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate is CCC1(C(=O)OC)CS(=O)(=O)CCC1(F)F.
What is the InChIKey of methyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate?
The InChIKey is QXFIIGLAMLKWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O4S/c1-3-8(7(12)15-2)6-16(13,14)5-4-9(8,10)11/h3-6H2,1-2H3.
What are the key properties of methyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate?
methyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate has a molecular weight of 256.27 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate is sourced from PubChem (CID 84805323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).