tert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid

C20H27F3O8S — CID 118686428

IUPACtert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
SMILESC=C(C)C(=O)OCCCS(=O)(=O)O.CC(C)(C)OC(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3O3.C7H12O5S/c1-12(2,3)19-11(17)18-10(13(14,15)16)9-7-5-4-6-8-9;1-6(2)7(8)12-4-3-5-13(9,10)11/h4-8,10H,1-3H3;1,3-5H2,2H3,(H,9,10,11)
InChIKeyFWSMZGQOFWUVJD-UHFFFAOYSA-N
MW484.49 g/mol
LogP4.63
Rot. Bonds7

About tert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid

tert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid (PubChem CID 118686428) has the molecular formula C20H27F3O8S and a molecular weight of 484.49 g/mol. Its IUPAC name is tert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Nametert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
PubChem CID118686428
Molecular FormulaC20H27F3O8S
Molecular Weight484.49 g/mol
Exact Mass484.14
IUPAC Nametert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
SMILESC=C(C)C(=O)OCCCS(=O)(=O)O.CC(C)(C)OC(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3O3.C7H12O5S/c1-12(2,3)19-11(17)18-10(13(14,15)16)9-7-5-4-6-8-9;1-6(2)7(8)12-4-3-5-13(9,10)11/h4-8,10H,1-3H3;1,3-5H2,2H3,(H,9,10,11)
InChIKeyFWSMZGQOFWUVJD-UHFFFAOYSA-N
XLogP4.63
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate
CID 10695604
[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
CID 129120853
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid
CID 70031580
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
3-benzhydrylsilylpropyl 2-methylprop-2-enoate
CID 152767258
3-phenylsulfanylpropyl 2-methylprop-2-enoate
CID 140680016
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609
3-benzhydryloxysilylpropyl 2-methylprop-2-enoate
CID 154510518
5-[tert-butyl(diphenyl)silyl]oxypentyl 2-methylprop-2-enoate
CID 172860642
2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid
CID 154927960

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid?
The IUPAC name of tert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid (CID 118686428) is tert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for tert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid?
The canonical SMILES for tert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid is C=C(C)C(=O)OCCCS(=O)(=O)O.CC(C)(C)OC(=O)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid?
The InChIKey is FWSMZGQOFWUVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3.C7H12O5S/c1-12(2,3)19-11(17)18-10(13(14,15)16)9-7-5-4-6-8-9;1-6(2)7(8)12-4-3-5-13(9,10)11/h4-8,10H,1-3H3;1,3-5H2,2H3,(H,9,10,11).
What are the key properties of tert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid?
tert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid has a molecular weight of 484.49 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 118686428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).