[4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate

C27H43F8NO9S — CID 162175797

IUPAC[4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)COC(OC(=O)C(C)C)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OCC(C)(C)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H23F5O5.C11H20F3NO4S/c1-7-12(4,5)11(23)26-13(6)8-24-15(14(13,17)18,16(19,20)21)25-10(22)9(2)3;1-6-9(2,3)8(16)19-7-10(4,5)15-20(17,18)11(12,13)14/h9H,7-8H2,1-6H3;15H,6-7H2,1-5H3
InChIKeyZOJNEWNJCOQZJE-UHFFFAOYSA-N
MW709.69 g/mol
LogP6.03
Rot. Bonds11

About [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate

[4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate (PubChem CID 162175797) has the molecular formula C27H43F8NO9S and a molecular weight of 709.69 g/mol. Its IUPAC name is [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate
PubChem CID162175797
Molecular FormulaC27H43F8NO9S
Molecular Weight709.69 g/mol
Exact Mass709.25
IUPAC Name[4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)COC(OC(=O)C(C)C)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OCC(C)(C)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H23F5O5.C11H20F3NO4S/c1-7-12(4,5)11(23)26-13(6)8-24-15(14(13,17)18,16(19,20)21)25-10(22)9(2)3;1-6-9(2,3)8(16)19-7-10(4,5)15-20(17,18)11(12,13)14/h9H,7-8H2,1-6H3;15H,6-7H2,1-5H3
InChIKeyZOJNEWNJCOQZJE-UHFFFAOYSA-N
XLogP6.03
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.69
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate?
The IUPAC name of [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate (CID 162175797) is [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)COC(OC(=O)C(C)C)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OCC(C)(C)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate?
The InChIKey is ZOJNEWNJCOQZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F5O5.C11H20F3NO4S/c1-7-12(4,5)11(23)26-13(6)8-24-15(14(13,17)18,16(19,20)21)25-10(22)9(2)3;1-6-9(2,3)8(16)19-7-10(4,5)15-20(17,18)11(12,13)14/h9H,7-8H2,1-6H3;15H,6-7H2,1-5H3.
What are the key properties of [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate?
[4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate has a molecular weight of 709.69 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 162175797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).