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

C11H18F2O4S — CID 84813125

IUPACmethyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate
SMILESCCCCC1(C(=O)OC)CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C11H18F2O4S/c1-3-4-5-10(9(14)17-2)8-18(15,16)7-6-11(10,12)13/h3-8H2,1-2H3
InChIKeyZFJPPQBOOPHNFT-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.79
Rot. Bonds4

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

methyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate (PubChem CID 84813125) has the molecular formula C11H18F2O4S and a molecular weight of 284.32 g/mol. Its IUPAC name is methyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate
PubChem CID84813125
Molecular FormulaC11H18F2O4S
Molecular Weight284.32 g/mol
Exact Mass284.09
IUPAC Namemethyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate
SMILESCCCCC1(C(=O)OC)CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C11H18F2O4S/c1-3-4-5-10(9(14)17-2)8-18(15,16)7-6-11(10,12)13/h3-8H2,1-2H3
InChIKeyZFJPPQBOOPHNFT-UHFFFAOYSA-N
XLogP1.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-propyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788372
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
Methyl 6,6,6-trifluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788430
Methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate
CID 59378263
Methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate
CID 59378319
Methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)octanoate
CID 59378440
Methyl 6,6-dimethyl-5-trifluoromethyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
CID 59378450
Methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate
CID 67250583
Methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate
CID 70881665

Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate?
The IUPAC name of methyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate (CID 84813125) is methyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate.
What is the SMILES notation for methyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate?
The canonical SMILES for methyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate is CCCCC1(C(=O)OC)CS(=O)(=O)CCC1(F)F.
What is the InChIKey of methyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate?
The InChIKey is ZFJPPQBOOPHNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O4S/c1-3-4-5-10(9(14)17-2)8-18(15,16)7-6-11(10,12)13/h3-8H2,1-2H3.
What are the key properties of methyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate?
methyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate is sourced from PubChem (CID 84813125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).