ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate

C18H17ClO5S — CID 122220841

IUPACethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
SMILESCCOC(=O)/C=C(\OS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO5S/c1-3-23-18(20)12-17(14-6-8-15(19)9-7-14)24-25(21,22)16-10-4-13(2)5-11-16/h4-12H,3H2,1-2H3/b17-12-
InChIKeyJHCBEQSTBKMVFP-ATVHPVEESA-N
MW380.85 g/mol
LogP3.96
Rot. Bonds6

About ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate

ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate (PubChem CID 122220841) has the molecular formula C18H17ClO5S and a molecular weight of 380.85 g/mol. Its IUPAC name is ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
PubChem CID122220841
Molecular FormulaC18H17ClO5S
Molecular Weight380.85 g/mol
Exact Mass380.05
IUPAC Nameethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
SMILESCCOC(=O)/C=C(\OS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO5S/c1-3-23-18(20)12-17(14-6-8-15(19)9-7-14)24-25(21,22)16-10-4-13(2)5-11-16/h4-12H,3H2,1-2H3/b17-12-
InChIKeyJHCBEQSTBKMVFP-ATVHPVEESA-N
XLogP3.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 53.96
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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Related Compounds

ethyl (Z)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122220839
ethyl (Z)-3-amino-3-(4-methylphenyl)prop-2-enoate
CID 12021527
ethyl (Z)-3-(2,4-dichlorophenyl)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 134933796
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437
ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate
CID 86586401
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904
ethyl (Z)-3-acetamido-3-(4-chlorophenyl)prop-2-enoate
CID 11334658
ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate
CID 100940925
[(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate
CID 11483807
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate (CID 122220841) is ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate is CCOC(=O)/C=C(\OS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate?
The InChIKey is JHCBEQSTBKMVFP-ATVHPVEESA-N. The full InChI is InChI=1S/C18H17ClO5S/c1-3-23-18(20)12-17(14-6-8-15(19)9-7-14)24-25(21,22)16-10-4-13(2)5-11-16/h4-12H,3H2,1-2H3/b17-12-.
What are the key properties of ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate?
ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate has a molecular weight of 380.85 g/mol, XLogP of 3.96, 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-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate is sourced from PubChem (CID 122220841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).