[3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate

C29H22O7S2 — CID 56837398

IUPAC[3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate
SMILESO=C(/C=C/c1cccc(OS(=O)(=O)c2ccccc2)c1)/C=C/c1cccc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H22O7S2/c30-25(19-17-23-9-7-11-26(21-23)35-37(31,32)28-13-3-1-4-14-28)20-18-24-10-8-12-27(22-24)36-38(33,34)29-15-5-2-6-16-29/h1-22H/b19-17+,20-18+
InChIKeyTUMUGSRLRMVFPQ-XPWSMXQVSA-N
MW546.62 g/mol
LogP5.52
Rot. Bonds10

About [3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate

[3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate (PubChem CID 56837398) has the molecular formula C29H22O7S2 and a molecular weight of 546.62 g/mol. Its IUPAC name is [3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate
PubChem CID56837398
Molecular FormulaC29H22O7S2
Molecular Weight546.62 g/mol
Exact Mass546.08
IUPAC Name[3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate
SMILESO=C(/C=C/c1cccc(OS(=O)(=O)c2ccccc2)c1)/C=C/c1cccc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H22O7S2/c30-25(19-17-23-9-7-11-26(21-23)35-37(31,32)28-13-3-1-4-14-28)20-18-24-10-8-12-27(22-24)36-38(33,34)29-15-5-2-6-16-29/h1-22H/b19-17+,20-18+
InChIKeyTUMUGSRLRMVFPQ-XPWSMXQVSA-N
XLogP5.52
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate
CID 56840646
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080
[3-[(1Z,4Z)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 92532658
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079
(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one
CID 92522947
(3-chlorophenyl) benzenesulfonate
CID 21122232
[3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate
CID 56838042
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
[3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate
CID 131838907
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846

Frequently Asked Questions

What is the IUPAC name of [3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate?
The IUPAC name of [3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate (CID 56837398) is [3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate.
What is the SMILES notation for [3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate?
The canonical SMILES for [3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate is O=C(/C=C/c1cccc(OS(=O)(=O)c2ccccc2)c1)/C=C/c1cccc(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate?
The InChIKey is TUMUGSRLRMVFPQ-XPWSMXQVSA-N. The full InChI is InChI=1S/C29H22O7S2/c30-25(19-17-23-9-7-11-26(21-23)35-37(31,32)28-13-3-1-4-14-28)20-18-24-10-8-12-27(22-24)36-38(33,34)29-15-5-2-6-16-29/h1-22H/b19-17+,20-18+.
What are the key properties of [3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate?
[3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate has a molecular weight of 546.62 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate is sourced from PubChem (CID 56837398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).