[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate

C17H27F3O4SSi — CID 57015394

IUPAC[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C17H27F3O4SSi/c1-13-7-9-14(10-8-13)25(21,22)23-12-11-15(17(18,19)20)24-26(5,6)16(2,3)4/h7-10,15H,11-12H2,1-6H3
InChIKeyJCKYYXBYWLKFDK-UHFFFAOYSA-N
MW412.55 g/mol
LogP5.04
Rot. Bonds7

About [3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate

[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate (PubChem CID 57015394) has the molecular formula C17H27F3O4SSi and a molecular weight of 412.55 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate
PubChem CID57015394
Molecular FormulaC17H27F3O4SSi
Molecular Weight412.55 g/mol
Exact Mass412.14
IUPAC Name[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C17H27F3O4SSi/c1-13-7-9-14(10-8-13)25(21,22)23-12-11-15(17(18,19)20)24-26(5,6)16(2,3)4/h7-10,15H,11-12H2,1-6H3
InChIKeyJCKYYXBYWLKFDK-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate (CID 57015394) is [3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate?
The InChIKey is JCKYYXBYWLKFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O4SSi/c1-13-7-9-14(10-8-13)25(21,22)23-12-11-15(17(18,19)20)24-26(5,6)16(2,3)4/h7-10,15H,11-12H2,1-6H3.
What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate?
[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate has a molecular weight of 412.55 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57015394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).