ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate

C20H18O5S — CID 102579345

IUPACethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C(=C\C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18O5S/c1-2-25-20(22)14-13-18(15-19(21)16-9-5-3-6-10-16)26(23,24)17-11-7-4-8-12-17/h3-15H,2H2,1H3/b14-13+,18-15+
InChIKeyZRYKTLBTTJSQQP-UUVOMYAKSA-N
MW370.43 g/mol
LogP3.35
Rot. Bonds7

About ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate

ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate (PubChem CID 102579345) has the molecular formula C20H18O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate
PubChem CID102579345
Molecular FormulaC20H18O5S
Molecular Weight370.43 g/mol
Exact Mass370.09
IUPAC Nameethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C(=C\C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18O5S/c1-2-25-20(22)14-13-18(15-19(21)16-9-5-3-6-10-16)26(23,24)17-11-7-4-8-12-17/h3-15H,2H2,1H3/b14-13+,18-15+
InChIKeyZRYKTLBTTJSQQP-UUVOMYAKSA-N
XLogP3.35
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate
CID 102579346
ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate
CID 177392982
diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate
CID 138972057
diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate
CID 164511312
ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate
CID 155034421
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
ethyl (Z)-3-diphenylphosphanylprop-2-enoate
CID 10826890
ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate
CID 152843562
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate
CID 173141247

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate (CID 102579345) is ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate is CCOC(=O)/C=C/C(=C\C(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate?
The InChIKey is ZRYKTLBTTJSQQP-UUVOMYAKSA-N. The full InChI is InChI=1S/C20H18O5S/c1-2-25-20(22)14-13-18(15-19(21)16-9-5-3-6-10-16)26(23,24)17-11-7-4-8-12-17/h3-15H,2H2,1H3/b14-13+,18-15+.
What are the key properties of ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate?
ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate has a molecular weight of 370.43 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate is sourced from PubChem (CID 102579345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).