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

C40H44BrF3O8S2 — CID 158513574

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

tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate (PubChem CID 158513574) has the molecular formula C40H44BrF3O8S2 and a molecular weight of 853.82 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
• PubChem CID: 158513574
• Molecular Formula: C40H44BrF3O8S2
• Molecular Weight: 853.82 g/mol
• Exact Mass: 852.16
• IUPAC Name: tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
• SMILES: CC(C)(C)OC(=O)CS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1.CC(C)(C)OC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C22H25F3O4S.C18H19BrO4S/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;1-18(2,3)23-17(20)12-24(21,22)16-10-6-14(7-11-16)13-4-8-15(19)9-5-13/h6-13H,4-5,14-15H2,1-3H3;4-11H,12H2,1-3H3
• InChIKey: HLIXDXDSVRXSSD-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 120.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.82
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate?

The IUPAC name of tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate (CID 158513574) is tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate.

What is the SMILES notation for tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate?

The canonical SMILES for tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate is CC(C)(C)OC(=O)CS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1.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-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate?

The InChIKey is HLIXDXDSVRXSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O4S.C18H19BrO4S/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;1-18(2,3)23-17(20)12-24(21,22)16-10-6-14(7-11-16)13-4-8-15(19)9-5-13/h6-13H,4-5,14-15H2,1-3H3;4-11H,12H2,1-3H3.

What are the key properties of tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate?

tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate has a molecular weight of 853.82 g/mol, XLogP of 9.59, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate is sourced from PubChem (CID 158513574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).