tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate

C22H23F5O4S — CID 58623148

IUPACtert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H23F5O4S/c1-20(2,3)31-19(28)14-32(29,30)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-13-21(23,24)22(25,26)27/h4-11H,12-14H2,1-3H3
InChIKeyMNYAUIXZFQAOLC-UHFFFAOYSA-N
MW478.48 g/mol
LogP5.60
Rot. Bonds7

About tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate

tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate (PubChem CID 58623148) has the molecular formula C22H23F5O4S and a molecular weight of 478.48 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate
PubChem CID58623148
Molecular FormulaC22H23F5O4S
Molecular Weight478.48 g/mol
Exact Mass478.12
IUPAC Nametert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H23F5O4S/c1-20(2,3)31-19(28)14-32(29,30)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-13-21(23,24)22(25,26)27/h4-11H,12-14H2,1-3H3
InChIKeyMNYAUIXZFQAOLC-UHFFFAOYSA-N
XLogP5.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate?
The IUPAC name of tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate (CID 58623148) is tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate.
What is the SMILES notation for tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate?
The canonical SMILES for tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate is CC(C)(C)OC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate?
The InChIKey is MNYAUIXZFQAOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5O4S/c1-20(2,3)31-19(28)14-32(29,30)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-13-21(23,24)22(25,26)27/h4-11H,12-14H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate?
tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate has a molecular weight of 478.48 g/mol, XLogP of 5.60, 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-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate is sourced from PubChem (CID 58623148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).