[2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate

C21H23F3O3S2Si — CID 135075908

IUPAC[2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)[Si](c1cc2ccccc2s1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C21H23F3O3S2Si/c1-14(2)30(15(3)4,20-13-16-9-5-7-11-18(16)28-20)19-12-8-6-10-17(19)27-29(25,26)21(22,23)24/h5-15H,1-4H3
InChIKeyPHQUXIOXPVRDQC-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.51
Rot. Bonds6

About [2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate

[2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate (PubChem CID 135075908) has the molecular formula C21H23F3O3S2Si and a molecular weight of 472.63 g/mol. Its IUPAC name is [2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
PubChem CID135075908
Molecular FormulaC21H23F3O3S2Si
Molecular Weight472.63 g/mol
Exact Mass472.08
IUPAC Name[2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)[Si](c1cc2ccccc2s1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C21H23F3O3S2Si/c1-14(2)30(15(3)4,20-13-16-9-5-7-11-18(16)28-20)19-12-8-6-10-17(19)27-29(25,26)21(22,23)24/h5-15H,1-4H3
InChIKeyPHQUXIOXPVRDQC-UHFFFAOYSA-N
XLogP5.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.51
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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Frequently Asked Questions

What is the IUPAC name of [2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate (CID 135075908) is [2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate is CC(C)[Si](c1cc2ccccc2s1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of [2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The InChIKey is PHQUXIOXPVRDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O3S2Si/c1-14(2)30(15(3)4,20-13-16-9-5-7-11-18(16)28-20)19-12-8-6-10-17(19)27-29(25,26)21(22,23)24/h5-15H,1-4H3.
What are the key properties of [2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
[2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate has a molecular weight of 472.63 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-benzothiophen-2-yl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135075908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).