[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate

C21H24FNO6SSi — CID 24900533

IUPAC[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate
SMILESC=Cc1cc(O[Si](C)(C)C(C)(C)C)cc2nc(-c3ccc(OS(=O)(=O)O)c(F)c3)oc12
InChIInChI=1S/C21H24FNO6SSi/c1-7-13-10-15(29-31(5,6)21(2,3)4)12-17-19(13)27-20(23-17)14-8-9-18(16(22)11-14)28-30(24,25)26/h7-12H,1H2,2-6H3,(H,24,25,26)
InChIKeyXTNJZTZXHUOMRO-UHFFFAOYSA-N
MW465.58 g/mol
LogP5.84
Rot. Bonds6

About [4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate

[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate (PubChem CID 24900533) has the molecular formula C21H24FNO6SSi and a molecular weight of 465.58 g/mol. Its IUPAC name is [4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate
PubChem CID24900533
Molecular FormulaC21H24FNO6SSi
Molecular Weight465.58 g/mol
Exact Mass465.11
IUPAC Name[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate
SMILESC=Cc1cc(O[Si](C)(C)C(C)(C)C)cc2nc(-c3ccc(OS(=O)(=O)O)c(F)c3)oc12
InChIInChI=1S/C21H24FNO6SSi/c1-7-13-10-15(29-31(5,6)21(2,3)4)12-17-19(13)27-20(23-17)14-8-9-18(16(22)11-14)28-30(24,25)26/h7-12H,1H2,2-6H3,(H,24,25,26)
InChIKeyXTNJZTZXHUOMRO-UHFFFAOYSA-N
XLogP5.84
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate?
The IUPAC name of [4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate (CID 24900533) is [4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate.
What is the SMILES notation for [4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate?
The canonical SMILES for [4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate is C=Cc1cc(O[Si](C)(C)C(C)(C)C)cc2nc(-c3ccc(OS(=O)(=O)O)c(F)c3)oc12.
What is the InChIKey of [4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate?
The InChIKey is XTNJZTZXHUOMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO6SSi/c1-7-13-10-15(29-31(5,6)21(2,3)4)12-17-19(13)27-20(23-17)14-8-9-18(16(22)11-14)28-30(24,25)26/h7-12H,1H2,2-6H3,(H,24,25,26).
What are the key properties of [4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate?
[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate has a molecular weight of 465.58 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate is sourced from PubChem (CID 24900533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).