tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate

C17H21F3O5S — CID 22081754

IUPACtert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate
SMILESC=Cc1ccc(S(=O)(=O)OCC(C)(C(=O)OC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C17H21F3O5S/c1-6-12-7-9-13(10-8-12)26(22,23)24-11-16(5,17(18,19)20)14(21)25-15(2,3)4/h6-10H,1,11H2,2-5H3
InChIKeyBKQGZNUNYFHBNY-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate

tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 22081754) has the molecular formula C17H21F3O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate
PubChem CID22081754
Molecular FormulaC17H21F3O5S
Molecular Weight394.41 g/mol
Exact Mass394.11
IUPAC Nametert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate
SMILESC=Cc1ccc(S(=O)(=O)OCC(C)(C(=O)OC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C17H21F3O5S/c1-6-12-7-9-13(10-8-12)26(22,23)24-11-16(5,17(18,19)20)14(21)25-15(2,3)4/h6-10H,1,11H2,2-5H3
InChIKeyBKQGZNUNYFHBNY-UHFFFAOYSA-N
XLogP3.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 1-(Tosyloxy)-3,6,9,12-tetraoxapentadecan-15-oate
CID 60146227
Tos-PEG4-t-butyl ester
CID 60146205
2,2-Dimethyl-3-[(4-methylbenzenesulfonyl)oxy]propanoic acid
CID 88384795
(4,4,4-Trifluoro-3-oxobutyl) 4-methylbenzenesulfonate
CID 10108587
[3,3,3-Trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate
CID 134947644
methyl (R)-3-(p-toluenesulfonyloxy)butyrate
CID 10378536
t-Butyl (2s)-(p-tolylsulfonyloxy)propionate
CID 13563150
3-(Tosyloxy)propanoic acid
CID 19834041
Methyl 3-(p-tolylsulfonyloxy)-2,2-dimethylpropanoate
CID 22479327
6-(4-Methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate
CID 58886718
Tos-PEG3-t-butyl ester
CID 77078284
Ethyl 2-methyl-3-oxo-2-(tosyloxy)butanoate
CID 129900267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate (CID 22081754) is tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate is C=Cc1ccc(S(=O)(=O)OCC(C)(C(=O)OC(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is BKQGZNUNYFHBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O5S/c1-6-12-7-9-13(10-8-12)26(22,23)24-11-16(5,17(18,19)20)14(21)25-15(2,3)4/h6-10H,1,11H2,2-5H3.
What are the key properties of tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate?
tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 394.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 22081754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).