[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate

C20H18O6S — CID 90965604

IUPAC[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1C=CC(=O)CC(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C20H18O6S/c1-27(24,25)26-20-5-3-2-4-16(20)9-13-19(23)14-18(22)12-8-15-6-10-17(21)11-7-15/h2-13,21H,14H2,1H3
InChIKeyBBRULTKECNTFMJ-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.99
Rot. Bonds8

About [2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate

[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate (PubChem CID 90965604) has the molecular formula C20H18O6S and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate
PubChem CID90965604
Molecular FormulaC20H18O6S
Molecular Weight386.43 g/mol
Exact Mass386.08
IUPAC Name[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1C=CC(=O)CC(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C20H18O6S/c1-27(24,25)26-20-5-3-2-4-16(20)9-13-19(23)14-18(22)12-8-15-6-10-17(21)11-7-15/h2-13,21H,14H2,1H3
InChIKeyBBRULTKECNTFMJ-UHFFFAOYSA-N
XLogP2.99
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate with MolForge

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Related Compounds

(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106615
1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553838
(2-hydroxyphenyl) methanesulfonate
CID 13248339
[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate
CID 74381218
tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate
CID 68551585
1-(2-fluoro-5-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106820
(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538344
1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554546
1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione
CID 68551825
1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555339
1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68556126

Frequently Asked Questions

What is the IUPAC name of [2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate?
The IUPAC name of [2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate (CID 90965604) is [2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate?
The canonical SMILES for [2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccccc1C=CC(=O)CC(=O)C=Cc1ccc(O)cc1.
What is the InChIKey of [2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate?
The InChIKey is BBRULTKECNTFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6S/c1-27(24,25)26-20-5-3-2-4-16(20)9-13-19(23)14-18(22)12-8-15-6-10-17(21)11-7-15/h2-13,21H,14H2,1H3.
What are the key properties of [2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate?
[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate has a molecular weight of 386.43 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] methanesulfonate is sourced from PubChem (CID 90965604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).