(4-chloro-2-trimethylsilylphenyl) trifluoromethanesulfonate

C10H12ClF3O3SSi — CID 10980513

IUPAC(4-chloro-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12ClF3O3SSi/c1-19(2,3)9-6-7(11)4-5-8(9)17-18(15,16)10(12,13)14/h4-6H,1-3H3
InChIKeyDMGBSMGSSHDDRP-UHFFFAOYSA-N
MW332.80 g/mol
LogP3.11
Rot. Bonds3

About (4-chloro-2-trimethylsilylphenyl) trifluoromethanesulfonate

(4-chloro-2-trimethylsilylphenyl) trifluoromethanesulfonate (PubChem CID 10980513) has the molecular formula C10H12ClF3O3SSi and a molecular weight of 332.80 g/mol. Its IUPAC name is (4-chloro-2-trimethylsilylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-chloro-2-trimethylsilylphenyl) trifluoromethanesulfonate
PubChem CID10980513
Molecular FormulaC10H12ClF3O3SSi
Molecular Weight332.80 g/mol
Exact Mass331.99
IUPAC Name(4-chloro-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12ClF3O3SSi/c1-19(2,3)9-6-7(11)4-5-8(9)17-18(15,16)10(12,13)14/h4-6H,1-3H3
InChIKeyDMGBSMGSSHDDRP-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.80
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-chloro-2-trimethylsilylphenyl) trifluoromethanesulfonate (CID 10980513) is (4-chloro-2-trimethylsilylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-chloro-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-chloro-2-trimethylsilylphenyl) trifluoromethanesulfonate is C[Si](C)(C)c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-chloro-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The InChIKey is DMGBSMGSSHDDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3O3SSi/c1-19(2,3)9-6-7(11)4-5-8(9)17-18(15,16)10(12,13)14/h4-6H,1-3H3.
What are the key properties of (4-chloro-2-trimethylsilylphenyl) trifluoromethanesulfonate?
(4-chloro-2-trimethylsilylphenyl) trifluoromethanesulfonate has a molecular weight of 332.80 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-trimethylsilylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 10980513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).