CID 136721290

C12H16F3O5SSi — CID 136721290

IUPAC—
SMILESCOCc1cccc(COC)c1[Si](C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H16F3O5SSi/c1-18-7-9-5-4-6-10(8-19-2)11(9)22(3)20-21(16,17)12(13,14)15/h4-6H,7-8H2,1-3H3
InChIKeyUSOWPWOPMBGILI-UHFFFAOYSA-N
MW357.40 g/mol
LogP1.67
Rot. Bonds7

About CID 136721290

CID 136721290 (PubChem CID 136721290) has the molecular formula C12H16F3O5SSi and a molecular weight of 357.40 g/mol.

Molecular Properties

Compound NameCID 136721290
PubChem CID136721290
Molecular FormulaC12H16F3O5SSi
Molecular Weight357.40 g/mol
Exact Mass357.04
IUPAC Name—
SMILESCOCc1cccc(COC)c1[Si](C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H16F3O5SSi/c1-18-7-9-5-4-6-10(8-19-2)11(9)22(3)20-21(16,17)12(13,14)15/h4-6H,7-8H2,1-3H3
InChIKeyUSOWPWOPMBGILI-UHFFFAOYSA-N
XLogP1.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 136721290?
The IUPAC name of CID 136721290 (CID 136721290) is not available.
What is the SMILES notation for CID 136721290?
The canonical SMILES for CID 136721290 is COCc1cccc(COC)c1[Si](C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of CID 136721290?
The InChIKey is USOWPWOPMBGILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3O5SSi/c1-18-7-9-5-4-6-10(8-19-2)11(9)22(3)20-21(16,17)12(13,14)15/h4-6H,7-8H2,1-3H3.
What are the key properties of CID 136721290?
CID 136721290 has a molecular weight of 357.40 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136721290 is sourced from PubChem (CID 136721290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).