tert-butyl 2-[4-[bis(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate

C27H29F3O6S2 — CID 57148197

IUPACtert-butyl 2-[4-[bis(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H29F3O6S2/c1-19-6-12-22(13-7-19)37(23-14-8-20(2)9-15-23,36-38(32,33)27(28,29)30)24-16-10-21(11-17-24)34-18-25(31)35-26(3,4)5/h6-17H,18H2,1-5H3
InChIKeyUFQORAOWCWCWSN-UHFFFAOYSA-N
MW570.65 g/mol
LogP7.09
Rot. Bonds8

About tert-butyl 2-[4-[bis(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate

tert-butyl 2-[4-[bis(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate (PubChem CID 57148197) has the molecular formula C27H29F3O6S2 and a molecular weight of 570.65 g/mol. Its IUPAC name is tert-butyl 2-[4-[bis(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[bis(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
PubChem CID57148197
Molecular FormulaC27H29F3O6S2
Molecular Weight570.65 g/mol
Exact Mass570.14
IUPAC Nametert-butyl 2-[4-[bis(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H29F3O6S2/c1-19-6-12-22(13-7-19)37(23-14-8-20(2)9-15-23,36-38(32,33)27(28,29)30)24-16-10-21(11-17-24)34-18-25(31)35-26(3,4)5/h6-17H,18H2,1-5H3
InChIKeyUFQORAOWCWCWSN-UHFFFAOYSA-N
XLogP7.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[bis(4-methylphenyl)-(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-[bis(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[bis(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate (CID 57148197) is tert-butyl 2-[4-[bis(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[bis(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[bis(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate is Cc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[bis(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The InChIKey is UFQORAOWCWCWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O6S2/c1-19-6-12-22(13-7-19)37(23-14-8-20(2)9-15-23,36-38(32,33)27(28,29)30)24-16-10-21(11-17-24)34-18-25(31)35-26(3,4)5/h6-17H,18H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[bis(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
tert-butyl 2-[4-[bis(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate has a molecular weight of 570.65 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[bis(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate is sourced from PubChem (CID 57148197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).