tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol

C20H23F3O6S2 — CID 171928216

IUPACtert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol
SMILESCC(C)(C)OC(=O)COc1ccc(OS(=O)(=O)C(F)(F)F)cc1.Cc1cccc(S)c1
InChIInChI=1S/C13H15F3O6S.C7H8S/c1-12(2,3)21-11(17)8-20-9-4-6-10(7-5-9)22-23(18,19)13(14,15)16;1-6-3-2-4-7(8)5-6/h4-7H,8H2,1-3H3;2-5,8H,1H3
InChIKeyDDPHIBDLLHKPJX-UHFFFAOYSA-N
MW480.53 g/mol
LogP4.92
Rot. Bonds5

About tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol

tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol (PubChem CID 171928216) has the molecular formula C20H23F3O6S2 and a molecular weight of 480.53 g/mol. Its IUPAC name is tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol.

Molecular Properties

Compound Nametert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol
PubChem CID171928216
Molecular FormulaC20H23F3O6S2
Molecular Weight480.53 g/mol
Exact Mass480.09
IUPAC Nametert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol
SMILESCC(C)(C)OC(=O)COc1ccc(OS(=O)(=O)C(F)(F)F)cc1.Cc1cccc(S)c1
InChIInChI=1S/C13H15F3O6S.C7H8S/c1-12(2,3)21-11(17)8-20-9-4-6-10(7-5-9)22-23(18,19)13(14,15)16;1-6-3-2-4-7(8)5-6/h4-7H,8H2,1-3H3;2-5,8H,1H3
InChIKeyDDPHIBDLLHKPJX-UHFFFAOYSA-N
XLogP4.92
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 57109374
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
tert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
CID 57058302
tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid
CID 173327690
3-methylbenzenethiol;trifluoromethanesulfonic acid
CID 171924190
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
tert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate
CID 139721222
tert-butyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 67072235
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945801
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate
CID 57277064
(3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22901762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol?
The IUPAC name of tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol (CID 171928216) is tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol.
What is the SMILES notation for tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol?
The canonical SMILES for tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol is CC(C)(C)OC(=O)COc1ccc(OS(=O)(=O)C(F)(F)F)cc1.Cc1cccc(S)c1.
What is the InChIKey of tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol?
The InChIKey is DDPHIBDLLHKPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O6S.C7H8S/c1-12(2,3)21-11(17)8-20-9-4-6-10(7-5-9)22-23(18,19)13(14,15)16;1-6-3-2-4-7(8)5-6/h4-7H,8H2,1-3H3;2-5,8H,1H3.
What are the key properties of tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol?
tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol has a molecular weight of 480.53 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol is sourced from PubChem (CID 171928216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).