tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate

C32H37F3O9S2 — CID 57142736

IUPACtert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
SMILESCc1cccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C32H37F3O9S2/c1-22-9-8-10-27(19-22)45(44-46(38,39)32(33,34)35,25-15-11-23(12-16-25)40-20-28(36)42-30(2,3)4)26-17-13-24(14-18-26)41-21-29(37)43-31(5,6)7/h8-19H,20-21H2,1-7H3
InChIKeyWMJLOVMYJITMGI-UHFFFAOYSA-N
MW686.77 g/mol
LogP7.50
Rot. Bonds11

About tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate

tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate (PubChem CID 57142736) has the molecular formula C32H37F3O9S2 and a molecular weight of 686.77 g/mol. Its IUPAC name is tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
PubChem CID57142736
Molecular FormulaC32H37F3O9S2
Molecular Weight686.77 g/mol
Exact Mass686.18
IUPAC Nametert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
SMILESCc1cccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C32H37F3O9S2/c1-22-9-8-10-27(19-22)45(44-46(38,39)32(33,34)35,25-15-11-23(12-16-25)40-20-28(36)42-30(2,3)4)26-17-13-24(14-18-26)41-21-29(37)43-31(5,6)7/h8-19H,20-21H2,1-7H3
InChIKeyWMJLOVMYJITMGI-UHFFFAOYSA-N
XLogP7.50
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.77
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate (CID 57142736) is tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate is Cc1cccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The InChIKey is WMJLOVMYJITMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3O9S2/c1-22-9-8-10-27(19-22)45(44-46(38,39)32(33,34)35,25-15-11-23(12-16-25)40-20-28(36)42-30(2,3)4)26-17-13-24(14-18-26)41-21-29(37)43-31(5,6)7/h8-19H,20-21H2,1-7H3.
What are the key properties of tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate has a molecular weight of 686.77 g/mol, XLogP of 7.50, 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-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate is sourced from PubChem (CID 57142736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).