ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enyl carbonate

C14H18O5S — CID 13350795

IUPACethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enyl carbonate
SMILESC=C(COC(=O)OCC)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O5S/c1-4-18-14(15)19-9-12(3)10-20(16,17)13-7-5-11(2)6-8-13/h5-8H,3-4,9-10H2,1-2H3
InChIKeyHMBPHIDBONDCOT-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.50
Rot. Bonds6

About ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enyl carbonate

ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enyl carbonate (PubChem CID 13350795) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enyl carbonate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enyl carbonate
PubChem CID13350795
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enyl carbonate
SMILESC=C(COC(=O)OCC)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O5S/c1-4-18-14(15)19-9-12(3)10-20(16,17)13-7-5-11(2)6-8-13/h5-8H,3-4,9-10H2,1-2H3
InChIKeyHMBPHIDBONDCOT-UHFFFAOYSA-N
XLogP2.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
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ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate
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Methyl 3-(4-methylphenyl)sulfonylpropanoate
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butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
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tert-butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
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1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enyl carbonate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enyl carbonate (CID 13350795) is ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enyl carbonate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enyl carbonate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enyl carbonate is C=C(COC(=O)OCC)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enyl carbonate?
The InChIKey is HMBPHIDBONDCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-4-18-14(15)19-9-12(3)10-20(16,17)13-7-5-11(2)6-8-13/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enyl carbonate?
ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enyl carbonate has a molecular weight of 298.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enyl carbonate is sourced from PubChem (CID 13350795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).