[2-[di(propan-2-yl)-thiophen-3-ylsilyl]phenyl] trifluoromethanesulfonate

C17H21F3O3S2Si — CID 135076705

IUPAC[2-[di(propan-2-yl)-thiophen-3-ylsilyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)[Si](c1ccsc1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C17H21F3O3S2Si/c1-12(2)26(13(3)4,14-9-10-24-11-14)16-8-6-5-7-15(16)23-25(21,22)17(18,19)20/h5-13H,1-4H3
InChIKeyDIBZEGUFDLMOCM-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.36
Rot. Bonds6

About [2-[di(propan-2-yl)-thiophen-3-ylsilyl]phenyl] trifluoromethanesulfonate

[2-[di(propan-2-yl)-thiophen-3-ylsilyl]phenyl] trifluoromethanesulfonate (PubChem CID 135076705) has the molecular formula C17H21F3O3S2Si and a molecular weight of 422.57 g/mol. Its IUPAC name is [2-[di(propan-2-yl)-thiophen-3-ylsilyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)-thiophen-3-ylsilyl]phenyl] trifluoromethanesulfonate
PubChem CID135076705
Molecular FormulaC17H21F3O3S2Si
Molecular Weight422.57 g/mol
Exact Mass422.07
IUPAC Name[2-[di(propan-2-yl)-thiophen-3-ylsilyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)[Si](c1ccsc1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C17H21F3O3S2Si/c1-12(2)26(13(3)4,14-9-10-24-11-14)16-8-6-5-7-15(16)23-25(21,22)17(18,19)20/h5-13H,1-4H3
InChIKeyDIBZEGUFDLMOCM-UHFFFAOYSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.36
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-[di(propan-2-yl)-thiophen-3-ylsilyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[di(propan-2-yl)-thiophen-3-ylsilyl]phenyl] trifluoromethanesulfonate (CID 135076705) is [2-[di(propan-2-yl)-thiophen-3-ylsilyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[di(propan-2-yl)-thiophen-3-ylsilyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[di(propan-2-yl)-thiophen-3-ylsilyl]phenyl] trifluoromethanesulfonate is CC(C)[Si](c1ccsc1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)-thiophen-3-ylsilyl]phenyl] trifluoromethanesulfonate?
The InChIKey is DIBZEGUFDLMOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O3S2Si/c1-12(2)26(13(3)4,14-9-10-24-11-14)16-8-6-5-7-15(16)23-25(21,22)17(18,19)20/h5-13H,1-4H3.
What are the key properties of [2-[di(propan-2-yl)-thiophen-3-ylsilyl]phenyl] trifluoromethanesulfonate?
[2-[di(propan-2-yl)-thiophen-3-ylsilyl]phenyl] trifluoromethanesulfonate has a molecular weight of 422.57 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)-thiophen-3-ylsilyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135076705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).