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

C27H29F3O6S2 — CID 57058302

IUPACtert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
SMILESCc1ccccc1S(OS(=O)(=O)C(F)(F)F)(c1ccc(OCC(=O)OC(C)(C)C)cc1)c1ccccc1C
InChIInChI=1S/C27H29F3O6S2/c1-19-10-6-8-12-23(19)37(24-13-9-7-11-20(24)2,36-38(32,33)27(28,29)30)22-16-14-21(15-17-22)34-18-25(31)35-26(3,4)5/h6-17H,18H2,1-5H3
InChIKeyYAUSNPOVONVWIO-UHFFFAOYSA-N
MW570.65 g/mol
LogP7.09
Rot. Bonds8

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

tert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate (PubChem CID 57058302) has the molecular formula C27H29F3O6S2 and a molecular weight of 570.65 g/mol. Its IUPAC name is tert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
PubChem CID57058302
Molecular FormulaC27H29F3O6S2
Molecular Weight570.65 g/mol
Exact Mass570.14
IUPAC Nametert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
SMILESCc1ccccc1S(OS(=O)(=O)C(F)(F)F)(c1ccc(OCC(=O)OC(C)(C)C)cc1)c1ccccc1C
InChIInChI=1S/C27H29F3O6S2/c1-19-10-6-8-12-23(19)37(24-13-9-7-11-20(24)2,36-38(32,33)27(28,29)30)22-16-14-21(15-17-22)34-18-25(31)35-26(3,4)5/h6-17H,18H2,1-5H3
InChIKeyYAUSNPOVONVWIO-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'}

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Related Compounds

tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
CID 139785782
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945801
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol
CID 171928216
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
tert-butyl 2-[4-[diphenyl-[4-(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 87492452
tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate
CID 87948648
[hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium
CID 123593440
[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate
CID 139810607
tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate
CID 87491648
[bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 57109374
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901802

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate (CID 57058302) is tert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate is Cc1ccccc1S(OS(=O)(=O)C(F)(F)F)(c1ccc(OCC(=O)OC(C)(C)C)cc1)c1ccccc1C.
What is the InChIKey of tert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The InChIKey is YAUSNPOVONVWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O6S2/c1-19-10-6-8-12-23(19)37(24-13-9-7-11-20(24)2,36-38(32,33)27(28,29)30)22-16-14-21(15-17-22)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(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
tert-butyl 2-[4-[bis(2-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(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate is sourced from PubChem (CID 57058302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).