ethyl (Z)-3-(4-methylphenyl)sulfonyloxy-3-phenylprop-2-enoate

C18H18O5S — CID 14548060

IUPACethyl (Z)-3-(4-methylphenyl)sulfonyloxy-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H18O5S/c1-3-22-18(19)13-17(15-7-5-4-6-8-15)23-24(20,21)16-11-9-14(2)10-12-16/h4-13H,3H2,1-2H3/b17-13-
InChIKeyHFNPXLWHHFCSTQ-LGMDPLHJSA-N
MW346.40 g/mol
LogP3.30
Rot. Bonds6

About ethyl (Z)-3-(4-methylphenyl)sulfonyloxy-3-phenylprop-2-enoate

ethyl (Z)-3-(4-methylphenyl)sulfonyloxy-3-phenylprop-2-enoate (PubChem CID 14548060) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is ethyl (Z)-3-(4-methylphenyl)sulfonyloxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-methylphenyl)sulfonyloxy-3-phenylprop-2-enoate
PubChem CID14548060
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Nameethyl (Z)-3-(4-methylphenyl)sulfonyloxy-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H18O5S/c1-3-22-18(19)13-17(15-7-5-4-6-8-15)23-24(20,21)16-11-9-14(2)10-12-16/h4-13H,3H2,1-2H3/b17-13-
InChIKeyHFNPXLWHHFCSTQ-LGMDPLHJSA-N
XLogP3.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-methylphenyl)sulfonyloxy-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-methylphenyl)sulfonyloxy-3-phenylprop-2-enoate (CID 14548060) is ethyl (Z)-3-(4-methylphenyl)sulfonyloxy-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-methylphenyl)sulfonyloxy-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-methylphenyl)sulfonyloxy-3-phenylprop-2-enoate is CCOC(=O)/C=C(\OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-(4-methylphenyl)sulfonyloxy-3-phenylprop-2-enoate?
The InChIKey is HFNPXLWHHFCSTQ-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H18O5S/c1-3-22-18(19)13-17(15-7-5-4-6-8-15)23-24(20,21)16-11-9-14(2)10-12-16/h4-13H,3H2,1-2H3/b17-13-.
What are the key properties of ethyl (Z)-3-(4-methylphenyl)sulfonyloxy-3-phenylprop-2-enoate?
ethyl (Z)-3-(4-methylphenyl)sulfonyloxy-3-phenylprop-2-enoate has a molecular weight of 346.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-methylphenyl)sulfonyloxy-3-phenylprop-2-enoate is sourced from PubChem (CID 14548060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).