ethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate

C26H38O4SSi — CID 134918710

IUPACethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate
SMILESCCOC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1S(=O)c1ccc(C)cc1
InChIInChI=1S/C26H38O4SSi/c1-9-29-26(27)25(30-32(18(2)3,19(4)5)20(6)7)23-12-10-11-13-24(23)31(28)22-16-14-21(8)15-17-22/h10-20,25H,9H2,1-8H3/t25-,31?/m1/s1
InChIKeyMNMBFYDMRXDTRN-KZQYXEPFSA-N
MW474.74 g/mol
LogP6.96
Rot. Bonds10

About ethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate

ethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate (PubChem CID 134918710) has the molecular formula C26H38O4SSi and a molecular weight of 474.74 g/mol. Its IUPAC name is ethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate
PubChem CID134918710
Molecular FormulaC26H38O4SSi
Molecular Weight474.74 g/mol
Exact Mass474.23
IUPAC Nameethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate
SMILESCCOC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1S(=O)c1ccc(C)cc1
InChIInChI=1S/C26H38O4SSi/c1-9-29-26(27)25(30-32(18(2)3,19(4)5)20(6)7)23-12-10-11-13-24(23)31(28)22-16-14-21(8)15-17-22/h10-20,25H,9H2,1-8H3/t25-,31?/m1/s1
InChIKeyMNMBFYDMRXDTRN-KZQYXEPFSA-N
XLogP6.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.74
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate?
The IUPAC name of ethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate (CID 134918710) is ethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate.
What is the SMILES notation for ethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate?
The canonical SMILES for ethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate is CCOC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1S(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate?
The InChIKey is MNMBFYDMRXDTRN-KZQYXEPFSA-N. The full InChI is InChI=1S/C26H38O4SSi/c1-9-29-26(27)25(30-32(18(2)3,19(4)5)20(6)7)23-12-10-11-13-24(23)31(28)22-16-14-21(8)15-17-22/h10-20,25H,9H2,1-8H3/t25-,31?/m1/s1.
What are the key properties of ethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate?
ethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate has a molecular weight of 474.74 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-(4-methylphenyl)sulfinylphenyl]-2-tri(propan-2-yl)silyloxyacetate is sourced from PubChem (CID 134918710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).