trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate

C12H18O5SSi — CID 88550534

IUPACtrimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCc1ccc(S(=O)(=O)OCC(=O)O[Si](C)(C)C)cc1
InChIInChI=1S/C12H18O5SSi/c1-10-5-7-11(8-6-10)18(14,15)16-9-12(13)17-19(2,3)4/h5-8H,9H2,1-4H3
InChIKeyKVPARBGGVVXMQY-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.08
Rot. Bonds5

About trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate

trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 88550534) has the molecular formula C12H18O5SSi and a molecular weight of 302.42 g/mol. Its IUPAC name is trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Nametrimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID88550534
Molecular FormulaC12H18O5SSi
Molecular Weight302.42 g/mol
Exact Mass302.06
IUPAC Nametrimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCc1ccc(S(=O)(=O)OCC(=O)O[Si](C)(C)C)cc1
InChIInChI=1S/C12H18O5SSi/c1-10-5-7-11(8-6-10)18(14,15)16-9-12(13)17-19(2,3)4/h5-8H,9H2,1-4H3
InChIKeyKVPARBGGVVXMQY-UHFFFAOYSA-N
XLogP2.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate
CID 137375214
(3-chloro-2-oxopropyl) 4-methylbenzenesulfonate
CID 15642852
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
acetamidomethyl 4-methylbenzenesulfonate
CID 142756617
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
methyl 2-(4-hydroxyphenyl)sulfonyloxyacetate
CID 137357175
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
2-oxononyl 4-methylbenzenesulfonate
CID 10519206
(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
CID 12821620
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate (CID 88550534) is trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate is Cc1ccc(S(=O)(=O)OCC(=O)O[Si](C)(C)C)cc1.
What is the InChIKey of trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is KVPARBGGVVXMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5SSi/c1-10-5-7-11(8-6-10)18(14,15)16-9-12(13)17-19(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate?
trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 302.42 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 88550534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).