ethyl 2-(4-methylphenyl)sulfonyloxyacetate

C11H14O5S — CID 11821264

IUPACethyl 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCCOC(=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O5S/c1-3-15-11(12)8-16-17(13,14)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyCVNRARCXNKDWKI-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.26
Rot. Bonds5

About ethyl 2-(4-methylphenyl)sulfonyloxyacetate

ethyl 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 11821264) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID11821264
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Nameethyl 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCCOC(=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O5S/c1-3-15-11(12)8-16-17(13,14)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyCVNRARCXNKDWKI-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of ethyl 2-(4-methylphenyl)sulfonyloxyacetate (CID 11821264) is ethyl 2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for ethyl 2-(4-methylphenyl)sulfonyloxyacetate is CCOC(=O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is CVNRARCXNKDWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-3-15-11(12)8-16-17(13,14)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)sulfonyloxyacetate?
ethyl 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 258.29 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 11821264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).