2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate

C19H25IO4S — CID 88945362

IUPAC2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate
SMILESCCCCC(CC)COC(=O)/C(=C\C=C\I)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H25IO4S/c1-3-5-10-16(4-2)15-24-19(21)18(13-9-14-20)25(22,23)17-11-7-6-8-12-17/h6-9,11-14,16H,3-5,10,15H2,1-2H3/b14-9+,18-13+
InChIKeyNWXUGPYRMKBORG-MGXGXHCVSA-N
MW476.38 g/mol
LogP5.05
Rot. Bonds10

About 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate

2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate (PubChem CID 88945362) has the molecular formula C19H25IO4S and a molecular weight of 476.38 g/mol. Its IUPAC name is 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate.

Molecular Properties

Compound Name2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate
PubChem CID88945362
Molecular FormulaC19H25IO4S
Molecular Weight476.38 g/mol
Exact Mass476.05
IUPAC Name2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate
SMILESCCCCC(CC)COC(=O)/C(=C\C=C\I)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H25IO4S/c1-3-5-10-16(4-2)15-24-19(21)18(13-9-14-20)25(22,23)17-11-7-6-8-12-17/h6-9,11-14,16H,3-5,10,15H2,1-2H3/b14-9+,18-13+
InChIKeyNWXUGPYRMKBORG-MGXGXHCVSA-N
XLogP5.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58175116
octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58911992
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
2-ethylhexyl 2,3-dimethoxy-3-phenylprop-2-enoate
CID 175186359
[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury
CID 16684197
heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate
CID 76653749
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
benzoic acid;2-ethylhexyl benzoate
CID 90214866

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate?
The IUPAC name of 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate (CID 88945362) is 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate.
What is the SMILES notation for 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate?
The canonical SMILES for 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate is CCCCC(CC)COC(=O)/C(=C\C=C\I)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate?
The InChIKey is NWXUGPYRMKBORG-MGXGXHCVSA-N. The full InChI is InChI=1S/C19H25IO4S/c1-3-5-10-16(4-2)15-24-19(21)18(13-9-14-20)25(22,23)17-11-7-6-8-12-17/h6-9,11-14,16H,3-5,10,15H2,1-2H3/b14-9+,18-13+.
What are the key properties of 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate?
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate has a molecular weight of 476.38 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate is sourced from PubChem (CID 88945362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).