tert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate

C37H29F15O6S2 — CID 87491703

IUPACtert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate
SMILESCc1cc(OCC(=O)OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H29F15O6S2/c1-19-16-21(56-18-24(53)57-32(3,4)5)17-20(2)30(19)59(22-12-8-6-9-13-22,23-14-10-7-11-15-23)58-60(54,55)31-28(36(47,48)49)26(34(41,42)43)25(33(38,39)40)27(35(44,45)46)29(31)37(50,51)52/h6-17H,18H2,1-5H3
InChIKeyWQALIDAQMJYCIR-UHFFFAOYSA-N
MW918.74 g/mol
LogP12.72
Rot. Bonds9

About tert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate

tert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate (PubChem CID 87491703) has the molecular formula C37H29F15O6S2 and a molecular weight of 918.74 g/mol. Its IUPAC name is tert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate
PubChem CID87491703
Molecular FormulaC37H29F15O6S2
Molecular Weight918.74 g/mol
Exact Mass918.12
IUPAC Nametert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate
SMILESCc1cc(OCC(=O)OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H29F15O6S2/c1-19-16-21(56-18-24(53)57-32(3,4)5)17-20(2)30(19)59(22-12-8-6-9-13-22,23-14-10-7-11-15-23)58-60(54,55)31-28(36(47,48)49)26(34(41,42)43)25(33(38,39)40)27(35(44,45)46)29(31)37(50,51)52/h6-17H,18H2,1-5H3
InChIKeyWQALIDAQMJYCIR-UHFFFAOYSA-N
XLogP12.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.74
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate (CID 87491703) is tert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate is Cc1cc(OCC(=O)OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate?
The InChIKey is WQALIDAQMJYCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F15O6S2/c1-19-16-21(56-18-24(53)57-32(3,4)5)17-20(2)30(19)59(22-12-8-6-9-13-22,23-14-10-7-11-15-23)58-60(54,55)31-28(36(47,48)49)26(34(41,42)43)25(33(38,39)40)27(35(44,45)46)29(31)37(50,51)52/h6-17H,18H2,1-5H3.
What are the key properties of tert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate?
tert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate has a molecular weight of 918.74 g/mol, XLogP of 12.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate is sourced from PubChem (CID 87491703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).