3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate

C19H23F3O3SSi — CID 101011871

IUPAC3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[Si](C)(C)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H23F3O3SSi/c1-15-5-9-17(10-6-15)26(23,24)25-13-4-14-27(2,3)18-11-7-16(8-12-18)19(20,21)22/h5-12H,4,13-14H2,1-3H3
InChIKeyWSUIGIMANRZSSY-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.72
Rot. Bonds7

About 3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate

3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate (PubChem CID 101011871) has the molecular formula C19H23F3O3SSi and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate
PubChem CID101011871
Molecular FormulaC19H23F3O3SSi
Molecular Weight416.54 g/mol
Exact Mass416.11
IUPAC Name3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[Si](C)(C)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H23F3O3SSi/c1-15-5-9-17(10-6-15)26(23,24)25-13-4-14-27(2,3)18-11-7-16(8-12-18)19(20,21)22/h5-12H,4,13-14H2,1-3H3
InChIKeyWSUIGIMANRZSSY-UHFFFAOYSA-N
XLogP4.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate (CID 101011871) is 3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC[Si](C)(C)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate?
The InChIKey is WSUIGIMANRZSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O3SSi/c1-15-5-9-17(10-6-15)26(23,24)25-13-4-14-27(2,3)18-11-7-16(8-12-18)19(20,21)22/h5-12H,4,13-14H2,1-3H3.
What are the key properties of 3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate?
3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate has a molecular weight of 416.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 101011871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).