tert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate

C34H32F6O6S2 — CID 87490136

IUPACtert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate
SMILESCc1cc(OCC(=O)OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H32F6O6S2/c1-22-18-25(44-21-30(41)45-32(3,4)5)19-23(2)31(22)47(26-12-8-6-9-13-26,27-14-10-7-11-15-27)46-48(42,43)29-17-16-24(33(35,36)37)20-28(29)34(38,39)40/h6-20H,21H2,1-5H3
InChIKeyJTSMUZPTWGEIHT-UHFFFAOYSA-N
MW714.75 g/mol
LogP9.66
Rot. Bonds9

About tert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate

tert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate (PubChem CID 87490136) has the molecular formula C34H32F6O6S2 and a molecular weight of 714.75 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate
PubChem CID87490136
Molecular FormulaC34H32F6O6S2
Molecular Weight714.75 g/mol
Exact Mass714.15
IUPAC Nametert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate
SMILESCc1cc(OCC(=O)OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H32F6O6S2/c1-22-18-25(44-21-30(41)45-32(3,4)5)19-23(2)31(22)47(26-12-8-6-9-13-26,27-14-10-7-11-15-27)46-48(42,43)29-17-16-24(33(35,36)37)20-28(29)34(38,39)40/h6-20H,21H2,1-5H3
InChIKeyJTSMUZPTWGEIHT-UHFFFAOYSA-N
XLogP9.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.75
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate (CID 87490136) is tert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate is Cc1cc(OCC(=O)OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate?
The InChIKey is JTSMUZPTWGEIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F6O6S2/c1-22-18-25(44-21-30(41)45-32(3,4)5)19-23(2)31(22)47(26-12-8-6-9-13-26,27-14-10-7-11-15-27)46-48(42,43)29-17-16-24(33(35,36)37)20-28(29)34(38,39)40/h6-20H,21H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate?
tert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate has a molecular weight of 714.75 g/mol, XLogP of 9.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate is sourced from PubChem (CID 87490136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).