sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

C11H12O8S — CID 162822304

IUPACsulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OS(=O)(=O)O)cc(OC)c1O
InChIInChI=1S/C11H12O8S/c1-17-8-5-7(6-9(18-2)11(8)13)3-4-10(12)19-20(14,15)16/h3-6,13H,1-2H3,(H,14,15,16)
InChIKeyLAHUBJBDDCZJTK-UHFFFAOYSA-N
MW304.28 g/mol
LogP0.77
Rot. Bonds5

About sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 162822304) has the molecular formula C11H12O8S and a molecular weight of 304.28 g/mol. Its IUPAC name is sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namesulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID162822304
Molecular FormulaC11H12O8S
Molecular Weight304.28 g/mol
Exact Mass304.03
IUPAC Namesulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OS(=O)(=O)O)cc(OC)c1O
InChIInChI=1S/C11H12O8S/c1-17-8-5-7(6-9(18-2)11(8)13)3-4-10(12)19-20(14,15)16/h3-6,13H,1-2H3,(H,14,15,16)
InChIKeyLAHUBJBDDCZJTK-UHFFFAOYSA-N
XLogP0.77
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 50.77
H-Bond Donors ≤ 52
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

acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 87453578
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 68601857
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride
CID 141424017
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate
CID 20980847
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 85318213
icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 141227838
dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate
CID 139291982

Frequently Asked Questions

What is the IUPAC name of sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 162822304) is sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OS(=O)(=O)O)cc(OC)c1O.
What is the InChIKey of sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is LAHUBJBDDCZJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O8S/c1-17-8-5-7(6-9(18-2)11(8)13)3-4-10(12)19-20(14,15)16/h3-6,13H,1-2H3,(H,14,15,16).
What are the key properties of sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 304.28 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162822304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).