[4-(1-pentylsilinan-4-yl)phenyl] trifluoromethanesulfonate

C17H25F3O3SSi — CID 54102267

IUPAC[4-(1-pentylsilinan-4-yl)phenyl] trifluoromethanesulfonate
SMILESCCCCC[SiH]1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H25F3O3SSi/c1-2-3-4-11-25-12-9-15(10-13-25)14-5-7-16(8-6-14)23-24(21,22)17(18,19)20/h5-8,15,25H,2-4,9-13H2,1H3
InChIKeyNBHYTDWYGFQTFN-UHFFFAOYSA-N
MW394.53 g/mol
LogP5.21
Rot. Bonds7

About [4-(1-pentylsilinan-4-yl)phenyl] trifluoromethanesulfonate

[4-(1-pentylsilinan-4-yl)phenyl] trifluoromethanesulfonate (PubChem CID 54102267) has the molecular formula C17H25F3O3SSi and a molecular weight of 394.53 g/mol. Its IUPAC name is [4-(1-pentylsilinan-4-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(1-pentylsilinan-4-yl)phenyl] trifluoromethanesulfonate
PubChem CID54102267
Molecular FormulaC17H25F3O3SSi
Molecular Weight394.53 g/mol
Exact Mass394.12
IUPAC Name[4-(1-pentylsilinan-4-yl)phenyl] trifluoromethanesulfonate
SMILESCCCCC[SiH]1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H25F3O3SSi/c1-2-3-4-11-25-12-9-15(10-13-25)14-5-7-16(8-6-14)23-24(21,22)17(18,19)20/h5-8,15,25H,2-4,9-13H2,1H3
InChIKeyNBHYTDWYGFQTFN-UHFFFAOYSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.21
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-pentylsilinan-4-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(1-pentylsilinan-4-yl)phenyl] trifluoromethanesulfonate (CID 54102267) is [4-(1-pentylsilinan-4-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(1-pentylsilinan-4-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(1-pentylsilinan-4-yl)phenyl] trifluoromethanesulfonate is CCCCC[SiH]1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(1-pentylsilinan-4-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is NBHYTDWYGFQTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O3SSi/c1-2-3-4-11-25-12-9-15(10-13-25)14-5-7-16(8-6-14)23-24(21,22)17(18,19)20/h5-8,15,25H,2-4,9-13H2,1H3.
What are the key properties of [4-(1-pentylsilinan-4-yl)phenyl] trifluoromethanesulfonate?
[4-(1-pentylsilinan-4-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 394.53 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-pentylsilinan-4-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 54102267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).