tert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate

C16H15F15O6S — CID 139799160

IUPACtert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(C(=O)OC(C)(C)C)C(F)(F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H15F15O6S/c1-6(32)9(5,7(33)36-8(2,3)4)15(28,29)37-38(34,35)16(30,31)13(23,24)11(19,20)10(17,18)12(21,22)14(25,26)27/h1-5H3
InChIKeyRLFYCKHKYQLYAI-UHFFFAOYSA-N
MW620.33 g/mol
LogP5.56
Rot. Bonds10

About tert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate

tert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate (PubChem CID 139799160) has the molecular formula C16H15F15O6S and a molecular weight of 620.33 g/mol. Its IUPAC name is tert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate
PubChem CID139799160
Molecular FormulaC16H15F15O6S
Molecular Weight620.33 g/mol
Exact Mass620.03
IUPAC Nametert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(C(=O)OC(C)(C)C)C(F)(F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H15F15O6S/c1-6(32)9(5,7(33)36-8(2,3)4)15(28,29)37-38(34,35)16(30,31)13(23,24)11(19,20)10(17,18)12(21,22)14(25,26)27/h1-5H3
InChIKeyRLFYCKHKYQLYAI-UHFFFAOYSA-N
XLogP5.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.33
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate 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

tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71673045
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosane-1-sulfonate
CID 88836150
tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 15613838
tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 174625555
[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate
CID 87579499
triethylsilyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22506111
tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672018
tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
CID 163024558
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl hydrogen sulfate
CID 175164500
tert-butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)iodanium
CID 102270071
sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87639671
[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87603896

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate?
The IUPAC name of tert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate (CID 139799160) is tert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate is CC(=O)C(C)(C(=O)OC(C)(C)C)C(F)(F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate?
The InChIKey is RLFYCKHKYQLYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F15O6S/c1-6(32)9(5,7(33)36-8(2,3)4)15(28,29)37-38(34,35)16(30,31)13(23,24)11(19,20)10(17,18)12(21,22)14(25,26)27/h1-5H3.
What are the key properties of tert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate?
tert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate has a molecular weight of 620.33 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate is sourced from PubChem (CID 139799160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).