ethyl (4-ethenylphenyl)methanesulfonate

C11H14O3S — CID 21496819

IUPACethyl (4-ethenylphenyl)methanesulfonate
SMILESC=Cc1ccc(CS(=O)(=O)OCC)cc1
InChIInChI=1S/C11H14O3S/c1-3-10-5-7-11(8-6-10)9-15(12,13)14-4-2/h3,5-8H,1,4,9H2,2H3
InChIKeyOJWBZYCERBCJIS-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.20
Rot. Bonds5

About ethyl (4-ethenylphenyl)methanesulfonate

ethyl (4-ethenylphenyl)methanesulfonate (PubChem CID 21496819) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is ethyl (4-ethenylphenyl)methanesulfonate.

Molecular Properties

Compound Nameethyl (4-ethenylphenyl)methanesulfonate
PubChem CID21496819
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Nameethyl (4-ethenylphenyl)methanesulfonate
SMILESC=Cc1ccc(CS(=O)(=O)OCC)cc1
InChIInChI=1S/C11H14O3S/c1-3-10-5-7-11(8-6-10)9-15(12,13)14-4-2/h3,5-8H,1,4,9H2,2H3
InChIKeyOJWBZYCERBCJIS-UHFFFAOYSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4-ethenylphenyl)methanesulfonate?
The IUPAC name of ethyl (4-ethenylphenyl)methanesulfonate (CID 21496819) is ethyl (4-ethenylphenyl)methanesulfonate.
What is the SMILES notation for ethyl (4-ethenylphenyl)methanesulfonate?
The canonical SMILES for ethyl (4-ethenylphenyl)methanesulfonate is C=Cc1ccc(CS(=O)(=O)OCC)cc1.
What is the InChIKey of ethyl (4-ethenylphenyl)methanesulfonate?
The InChIKey is OJWBZYCERBCJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-3-10-5-7-11(8-6-10)9-15(12,13)14-4-2/h3,5-8H,1,4,9H2,2H3.
What are the key properties of ethyl (4-ethenylphenyl)methanesulfonate?
ethyl (4-ethenylphenyl)methanesulfonate has a molecular weight of 226.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4-ethenylphenyl)methanesulfonate is sourced from PubChem (CID 21496819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).