potassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide

C11H14BF6KO4SSi — CID 135029525

IUPACpotassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide
SMILESCOc1cc([B-](F)(F)F)cc(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C.[K+]
InChIInChI=1S/C11H14BF6O4SSi.K/c1-21-8-5-7(12(16,17)18)6-9(10(8)24(2,3)4)22-23(19,20)11(13,14)15;/h5-6H,1-4H3;/q-1;+1
InChIKeyRKHSCZDBHPDTND-UHFFFAOYSA-N
MW434.28 g/mol
LogP-0.47
Rot. Bonds5

About potassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide

potassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide (PubChem CID 135029525) has the molecular formula C11H14BF6KO4SSi and a molecular weight of 434.28 g/mol. Its IUPAC name is potassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide
PubChem CID135029525
Molecular FormulaC11H14BF6KO4SSi
Molecular Weight434.28 g/mol
Exact Mass434.00
IUPAC Namepotassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide
SMILESCOc1cc([B-](F)(F)F)cc(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C.[K+]
InChIInChI=1S/C11H14BF6O4SSi.K/c1-21-8-5-7(12(16,17)18)6-9(10(8)24(2,3)4)22-23(19,20)11(13,14)15;/h5-6H,1-4H3;/q-1;+1
InChIKeyRKHSCZDBHPDTND-UHFFFAOYSA-N
XLogP-0.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 5-0.47
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3,5-Dimethoxyphenyl trifluoromethanesulfonate
CID 5044558
3-Methoxy-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 11023933
4,5-Dimethoxy-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 16120028
3-Methoxyphenyl trifluoromethanesulfonate
CID 565633
2-Iodo-3-methoxyphenyl trifluoromethanesulfonate
CID 11372465
1-(Trifluoromethylsulfonyloxy)-2-(trimethylsilyl)-3,5-dimethoxybenzene
CID 101502085
(5-Methoxy-2-trimethylsilyl-phenyl) trifluoromethanesulfonate
CID 125494935
(3,6-Dimethoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 12142246
(3,4-Dimethoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 12182648
[2-[Tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate
CID 46837542
[2-[Tert-butyl(diphenyl)silyl]-3-methoxyphenyl] trifluoromethanesulfonate
CID 102347015
[3-Methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boronic acid
CID 135029431

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide?
The IUPAC name of potassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide (CID 135029525) is potassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide?
The canonical SMILES for potassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide is COc1cc([B-](F)(F)F)cc(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C.[K+].
What is the InChIKey of potassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide?
The InChIKey is RKHSCZDBHPDTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BF6O4SSi.K/c1-21-8-5-7(12(16,17)18)6-9(10(8)24(2,3)4)22-23(19,20)11(13,14)15;/h5-6H,1-4H3;/q-1;+1.
What are the key properties of potassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide?
potassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide has a molecular weight of 434.28 g/mol, XLogP of -0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide is sourced from PubChem (CID 135029525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).