[4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate

C15H12O8S — CID 131834450

IUPAC[4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate
SMILESO=C(/C=C/c1ccc(OS(=O)(=O)O)cc1)c1c(O)cc(O)cc1O
InChIInChI=1S/C15H12O8S/c16-10-7-13(18)15(14(19)8-10)12(17)6-3-9-1-4-11(5-2-9)23-24(20,21)22/h1-8,16,18-19H,(H,20,21,22)/b6-3+
InChIKeyOERQVDUPRGOEHR-ZZXKWVIFSA-N
MW352.32 g/mol
LogP1.88
Rot. Bonds5

About [4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate

[4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate (PubChem CID 131834450) has the molecular formula C15H12O8S and a molecular weight of 352.32 g/mol. Its IUPAC name is [4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate
PubChem CID131834450
Molecular FormulaC15H12O8S
Molecular Weight352.32 g/mol
Exact Mass352.03
IUPAC Name[4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate
SMILESO=C(/C=C/c1ccc(OS(=O)(=O)O)cc1)c1c(O)cc(O)cc1O
InChIInChI=1S/C15H12O8S/c16-10-7-13(18)15(14(19)8-10)12(17)6-3-9-1-4-11(5-2-9)23-24(20,21)22/h1-8,16,18-19H,(H,20,21,22)/b6-3+
InChIKeyOERQVDUPRGOEHR-ZZXKWVIFSA-N
XLogP1.88
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
CID 129220919
potassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid
CID 54608658
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 85370109
(E)-1-(2,6-dihydroxy-4-methylphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89091935
(E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
CID 101145924
[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate
CID 74381218
CID 174140193
CID 174140193
3-(4-chlorophenyl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67218270
[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 74110996
(E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one
CID 162665033
(E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one
CID 89141541
potassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate
CID 46855201

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate?
The IUPAC name of [4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate (CID 131834450) is [4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate.
What is the SMILES notation for [4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate?
The canonical SMILES for [4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate is O=C(/C=C/c1ccc(OS(=O)(=O)O)cc1)c1c(O)cc(O)cc1O.
What is the InChIKey of [4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate?
The InChIKey is OERQVDUPRGOEHR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H12O8S/c16-10-7-13(18)15(14(19)8-10)12(17)6-3-9-1-4-11(5-2-9)23-24(20,21)22/h1-8,16,18-19H,(H,20,21,22)/b6-3+.
What are the key properties of [4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate?
[4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate has a molecular weight of 352.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 131834450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).