tert-butyl 3,3,3-trifluoro-2-(furan-3-ylsulfonylamino)-2-methylpropanoate

C12H16F3NO5S — CID 138005794

IUPACtert-butyl 3,3,3-trifluoro-2-(furan-3-ylsulfonylamino)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(NS(=O)(=O)c1ccoc1)C(F)(F)F
InChIInChI=1S/C12H16F3NO5S/c1-10(2,3)21-9(17)11(4,12(13,14)15)16-22(18,19)8-5-6-20-7-8/h5-7,16H,1-4H3
InChIKeyICOOKWHGQMLHBD-UHFFFAOYSA-N
MW343.32 g/mol
LogP2.22
Rot. Bonds4

About tert-butyl 3,3,3-trifluoro-2-(furan-3-ylsulfonylamino)-2-methylpropanoate

tert-butyl 3,3,3-trifluoro-2-(furan-3-ylsulfonylamino)-2-methylpropanoate (PubChem CID 138005794) has the molecular formula C12H16F3NO5S and a molecular weight of 343.32 g/mol. Its IUPAC name is tert-butyl 3,3,3-trifluoro-2-(furan-3-ylsulfonylamino)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 3,3,3-trifluoro-2-(furan-3-ylsulfonylamino)-2-methylpropanoate
PubChem CID138005794
Molecular FormulaC12H16F3NO5S
Molecular Weight343.32 g/mol
Exact Mass343.07
IUPAC Nametert-butyl 3,3,3-trifluoro-2-(furan-3-ylsulfonylamino)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(NS(=O)(=O)c1ccoc1)C(F)(F)F
InChIInChI=1S/C12H16F3NO5S/c1-10(2,3)21-9(17)11(4,12(13,14)15)16-22(18,19)8-5-6-20-7-8/h5-7,16H,1-4H3
InChIKeyICOOKWHGQMLHBD-UHFFFAOYSA-N
XLogP2.22
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,3-trifluoro-2-(furan-3-ylsulfonylamino)-2-methylpropanoate?
The IUPAC name of tert-butyl 3,3,3-trifluoro-2-(furan-3-ylsulfonylamino)-2-methylpropanoate (CID 138005794) is tert-butyl 3,3,3-trifluoro-2-(furan-3-ylsulfonylamino)-2-methylpropanoate.
What is the SMILES notation for tert-butyl 3,3,3-trifluoro-2-(furan-3-ylsulfonylamino)-2-methylpropanoate?
The canonical SMILES for tert-butyl 3,3,3-trifluoro-2-(furan-3-ylsulfonylamino)-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(NS(=O)(=O)c1ccoc1)C(F)(F)F.
What is the InChIKey of tert-butyl 3,3,3-trifluoro-2-(furan-3-ylsulfonylamino)-2-methylpropanoate?
The InChIKey is ICOOKWHGQMLHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO5S/c1-10(2,3)21-9(17)11(4,12(13,14)15)16-22(18,19)8-5-6-20-7-8/h5-7,16H,1-4H3.
What are the key properties of tert-butyl 3,3,3-trifluoro-2-(furan-3-ylsulfonylamino)-2-methylpropanoate?
tert-butyl 3,3,3-trifluoro-2-(furan-3-ylsulfonylamino)-2-methylpropanoate has a molecular weight of 343.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3,3-trifluoro-2-(furan-3-ylsulfonylamino)-2-methylpropanoate is sourced from PubChem (CID 138005794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).