tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate

C22H25F3O4S — CID 58623118

IUPACtert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H25F3O4S/c1-21(2,3)29-20(26)15-30(27,28)19-12-10-18(11-13-19)17-8-6-16(7-9-17)5-4-14-22(23,24)25/h6-13H,4-5,14-15H2,1-3H3
InChIKeyJEMAVWYLOPBIGL-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.35
Rot. Bonds7

About tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate

tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate (PubChem CID 58623118) has the molecular formula C22H25F3O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
PubChem CID58623118
Molecular FormulaC22H25F3O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Nametert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H25F3O4S/c1-21(2,3)29-20(26)15-30(27,28)19-12-10-18(11-13-19)17-8-6-16(7-9-17)5-4-14-22(23,24)25/h6-13H,4-5,14-15H2,1-3H3
InChIKeyJEMAVWYLOPBIGL-UHFFFAOYSA-N
XLogP5.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate?
The IUPAC name of tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate (CID 58623118) is tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate.
What is the SMILES notation for tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate?
The canonical SMILES for tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate is CC(C)(C)OC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate?
The InChIKey is JEMAVWYLOPBIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O4S/c1-21(2,3)29-20(26)15-30(27,28)19-12-10-18(11-13-19)17-8-6-16(7-9-17)5-4-14-22(23,24)25/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate?
tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate has a molecular weight of 442.50 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate is sourced from PubChem (CID 58623118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).