(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate

C12H14F6O4SSi — CID 15212634

IUPAC(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate
SMILESC[Si](C)(C)OS(=O)(=O)OC(c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O4SSi/c1-24(2,3)22-23(19,20)21-10(11(13,14)15,12(16,17)18)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyLJBCTRLTNRVGNY-UHFFFAOYSA-N
MW396.38 g/mol
LogP4.12
Rot. Bonds5

About (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate

(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate (PubChem CID 15212634) has the molecular formula C12H14F6O4SSi and a molecular weight of 396.38 g/mol. Its IUPAC name is (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate.

Molecular Properties

Compound Name(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate
PubChem CID15212634
Molecular FormulaC12H14F6O4SSi
Molecular Weight396.38 g/mol
Exact Mass396.03
IUPAC Name(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate
SMILESC[Si](C)(C)OS(=O)(=O)OC(c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O4SSi/c1-24(2,3)22-23(19,20)21-10(11(13,14)15,12(16,17)18)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyLJBCTRLTNRVGNY-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate?
The IUPAC name of (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate (CID 15212634) is (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate.
What is the SMILES notation for (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate?
The canonical SMILES for (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate is C[Si](C)(C)OS(=O)(=O)OC(c1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate?
The InChIKey is LJBCTRLTNRVGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O4SSi/c1-24(2,3)22-23(19,20)21-10(11(13,14)15,12(16,17)18)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate?
(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate has a molecular weight of 396.38 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) trimethylsilyl sulfate is sourced from PubChem (CID 15212634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).