tert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane

C25H35NO3SSi — CID 135072157

IUPACtert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane
SMILESCC(C)(C)[Si](C)(C)OCCCC#CC(CCc1ccccc1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C25H35NO3SSi/c1-25(2,3)31(4,5)29-21-13-7-10-16-23(19-18-22-14-8-6-9-15-22)30(27,28)24-17-11-12-20-26-24/h6,8-9,11-12,14-15,17,20,23H,7,13,18-19,21H2,1-5H3
InChIKeyADBOZGGVUYZFOF-UHFFFAOYSA-N
MW457.71 g/mol
LogP5.66
Rot. Bonds9

About tert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane

tert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane (PubChem CID 135072157) has the molecular formula C25H35NO3SSi and a molecular weight of 457.71 g/mol. Its IUPAC name is tert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane
PubChem CID135072157
Molecular FormulaC25H35NO3SSi
Molecular Weight457.71 g/mol
Exact Mass457.21
IUPAC Nametert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane
SMILESCC(C)(C)[Si](C)(C)OCCCC#CC(CCc1ccccc1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C25H35NO3SSi/c1-25(2,3)31(4,5)29-21-13-7-10-16-23(19-18-22-14-8-6-9-15-22)30(27,28)24-17-11-12-20-26-24/h6,8-9,11-12,14-15,17,20,23H,7,13,18-19,21H2,1-5H3
InChIKeyADBOZGGVUYZFOF-UHFFFAOYSA-N
XLogP5.66
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.71
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane?
The IUPAC name of tert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane (CID 135072157) is tert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane.
What is the SMILES notation for tert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane?
The canonical SMILES for tert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane is CC(C)(C)[Si](C)(C)OCCCC#CC(CCc1ccccc1)S(=O)(=O)c1ccccn1.
What is the InChIKey of tert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane?
The InChIKey is ADBOZGGVUYZFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3SSi/c1-25(2,3)31(4,5)29-21-13-7-10-16-23(19-18-22-14-8-6-9-15-22)30(27,28)24-17-11-12-20-26-24/h6,8-9,11-12,14-15,17,20,23H,7,13,18-19,21H2,1-5H3.
What are the key properties of tert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane?
tert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane has a molecular weight of 457.71 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane is sourced from PubChem (CID 135072157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).