tert-butyl 1-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]sulfonylcyclopropane-1-carboxylate

C28H40O5SSi — CID 156678593

IUPACtert-butyl 1-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]sulfonylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)C(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C28H40O5SSi/c1-25(2,3)33-24(29)28(19-20-28)34(30,31)27(7,8)21-32-35(26(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18H,19-21H2,1-8H3
InChIKeyPVIUANDENKJZHD-UHFFFAOYSA-N
MW516.78 g/mol
LogP4.63
Rot. Bonds8

About tert-butyl 1-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]sulfonylcyclopropane-1-carboxylate

tert-butyl 1-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]sulfonylcyclopropane-1-carboxylate (PubChem CID 156678593) has the molecular formula C28H40O5SSi and a molecular weight of 516.78 g/mol. Its IUPAC name is tert-butyl 1-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]sulfonylcyclopropane-1-carboxylate
PubChem CID156678593
Molecular FormulaC28H40O5SSi
Molecular Weight516.78 g/mol
Exact Mass516.24
IUPAC Nametert-butyl 1-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]sulfonylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)C(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C28H40O5SSi/c1-25(2,3)33-24(29)28(19-20-28)34(30,31)27(7,8)21-32-35(26(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18H,19-21H2,1-8H3
InChIKeyPVIUANDENKJZHD-UHFFFAOYSA-N
XLogP4.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.78
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]sulfonylcyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]sulfonylcyclopropane-1-carboxylate (CID 156678593) is tert-butyl 1-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]sulfonylcyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)C(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]sulfonylcyclopropane-1-carboxylate?
The InChIKey is PVIUANDENKJZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O5SSi/c1-25(2,3)33-24(29)28(19-20-28)34(30,31)27(7,8)21-32-35(26(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18H,19-21H2,1-8H3.
What are the key properties of tert-butyl 1-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]sulfonylcyclopropane-1-carboxylate?
tert-butyl 1-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]sulfonylcyclopropane-1-carboxylate has a molecular weight of 516.78 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 156678593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).