[tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate

C16H19F5O3SSi — CID 91743749

IUPAC[tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate
SMILESCC(C)(C)[Si](C)(C)OC(=O)c1cccc(SC(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C16H19F5O3SSi/c1-14(2,3)26(4,5)24-12(22)10-7-6-8-11(9-10)25-13(23)15(17,18)16(19,20)21/h6-9H,1-5H3
InChIKeyKKUJCVLFTOXYQO-UHFFFAOYSA-N
MW414.47 g/mol
LogP5.66
Rot. Bonds4

About [tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate

[tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate (PubChem CID 91743749) has the molecular formula C16H19F5O3SSi and a molecular weight of 414.47 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate
PubChem CID91743749
Molecular FormulaC16H19F5O3SSi
Molecular Weight414.47 g/mol
Exact Mass414.07
IUPAC Name[tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate
SMILESCC(C)(C)[Si](C)(C)OC(=O)c1cccc(SC(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C16H19F5O3SSi/c1-14(2,3)26(4,5)24-12(22)10-7-6-8-11(9-10)25-13(23)15(17,18)16(19,20)21/h6-9H,1-5H3
InChIKeyKKUJCVLFTOXYQO-UHFFFAOYSA-N
XLogP5.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate (CID 91743749) is [tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate is CC(C)(C)[Si](C)(C)OC(=O)c1cccc(SC(=O)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of [tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate?
The InChIKey is KKUJCVLFTOXYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5O3SSi/c1-14(2,3)26(4,5)24-12(22)10-7-6-8-11(9-10)25-13(23)15(17,18)16(19,20)21/h6-9H,1-5H3.
What are the key properties of [tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate?
[tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate has a molecular weight of 414.47 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] 3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoate is sourced from PubChem (CID 91743749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).