tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate

C31H35F3O9S2 — CID 15374876

IUPACtert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C31H35F3O9S2/c1-29(2,3)41-27(35)20-39-22-12-16-25(17-13-22)44(24-10-8-7-9-11-24,43-45(37,38)31(32,33)34)26-18-14-23(15-19-26)40-21-28(36)42-30(4,5)6/h7-19H,20-21H2,1-6H3
InChIKeyDATXGBAWYPCHGB-UHFFFAOYSA-N
MW672.74 g/mol
LogP7.19
Rot. Bonds11

About tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate

tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate (PubChem CID 15374876) has the molecular formula C31H35F3O9S2 and a molecular weight of 672.74 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
PubChem CID15374876
Molecular FormulaC31H35F3O9S2
Molecular Weight672.74 g/mol
Exact Mass672.17
IUPAC Nametert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C31H35F3O9S2/c1-29(2,3)41-27(35)20-39-22-12-16-25(17-13-22)44(24-10-8-7-9-11-24,43-45(37,38)31(32,33)34)26-18-14-23(15-19-26)40-21-28(36)42-30(4,5)6/h7-19H,20-21H2,1-6H3
InChIKeyDATXGBAWYPCHGB-UHFFFAOYSA-N
XLogP7.19
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate (CID 15374876) is tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The InChIKey is DATXGBAWYPCHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3O9S2/c1-29(2,3)41-27(35)20-39-22-12-16-25(17-13-22)44(24-10-8-7-9-11-24,43-45(37,38)31(32,33)34)26-18-14-23(15-19-26)40-21-28(36)42-30(4,5)6/h7-19H,20-21H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate has a molecular weight of 672.74 g/mol, XLogP of 7.19, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate is sourced from PubChem (CID 15374876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).