ethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate

C20H19BrO4S — CID 139193597

IUPACethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate
SMILESCCOC(=O)/C(=C\C=C\c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H19BrO4S/c1-3-25-20(22)19(6-4-5-16-9-11-17(21)12-10-16)26(23,24)18-13-7-15(2)8-14-18/h4-14H,3H2,1-2H3/b5-4+,19-6+
InChIKeySHQBIDLNERBFQT-QZRSKMOPSA-N
MW435.34 g/mol
LogP4.69
Rot. Bonds6

About ethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate

ethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate (PubChem CID 139193597) has the molecular formula C20H19BrO4S and a molecular weight of 435.34 g/mol. Its IUPAC name is ethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate
PubChem CID139193597
Molecular FormulaC20H19BrO4S
Molecular Weight435.34 g/mol
Exact Mass434.02
IUPAC Nameethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate
SMILESCCOC(=O)/C(=C\C=C\c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H19BrO4S/c1-3-25-20(22)19(6-4-5-16-9-11-17(21)12-10-16)26(23,24)18-13-7-15(2)8-14-18/h4-14H,3H2,1-2H3/b5-4+,19-6+
InChIKeySHQBIDLNERBFQT-QZRSKMOPSA-N
XLogP4.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Bms-347070
CID 69926879
ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate
CID 134846385
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfinylprop-2-enyl] acetate
CID 138972543
ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11130893
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
CID 11232775
methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11347182
ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate
CID 58159223
Tosyl-acrylic anhydride
CID 129703200
5-[4-(4-Bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate
CID 123256383
ethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate
CID 168868141
ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate
CID 10645461
dimethyl (E)-2-(4-methylphenyl)sulfonyl-3-phenylselanylbut-2-enedioate
CID 13527945

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate (CID 139193597) is ethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate is CCOC(=O)/C(=C\C=C\c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate?
The InChIKey is SHQBIDLNERBFQT-QZRSKMOPSA-N. The full InChI is InChI=1S/C20H19BrO4S/c1-3-25-20(22)19(6-4-5-16-9-11-17(21)12-10-16)26(23,24)18-13-7-15(2)8-14-18/h4-14H,3H2,1-2H3/b5-4+,19-6+.
What are the key properties of ethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate?
ethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate has a molecular weight of 435.34 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate is sourced from PubChem (CID 139193597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).