3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid

C20H22O8S — CID 57157663

IUPAC3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid
SMILESCCOc1ccc(C=CC(=O)c2ccc(OCCCS(=O)(=O)O)cc2O)cc1O
InChIInChI=1S/C20H22O8S/c1-2-27-20-9-5-14(12-19(20)23)4-8-17(21)16-7-6-15(13-18(16)22)28-10-3-11-29(24,25)26/h4-9,12-13,22-23H,2-3,10-11H2,1H3,(H,24,25,26)
InChIKeyAIFULBKCJLGVFA-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.05
Rot. Bonds10

About 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid

3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid (PubChem CID 57157663) has the molecular formula C20H22O8S and a molecular weight of 422.46 g/mol. Its IUPAC name is 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid
PubChem CID57157663
Molecular FormulaC20H22O8S
Molecular Weight422.46 g/mol
Exact Mass422.10
IUPAC Name3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid
SMILESCCOc1ccc(C=CC(=O)c2ccc(OCCCS(=O)(=O)O)cc2O)cc1O
InChIInChI=1S/C20H22O8S/c1-2-27-20-9-5-14(12-19(20)23)4-8-17(21)16-7-6-15(13-18(16)22)28-10-3-11-29(24,25)26/h4-9,12-13,22-23H,2-3,10-11H2,1H3,(H,24,25,26)
InChIKeyAIFULBKCJLGVFA-UHFFFAOYSA-N
XLogP3.05
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid
CID 57237268
(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968
(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 67541390
(E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one
CID 14977386
(E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one
CID 155510534
(E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one
CID 89104241
(E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 19910204
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16738409
2-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19540809
(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16737077
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 146223481
(Z)-3-ethoxy-1-(2-hydroxy-4-propoxyphenyl)prop-2-en-1-one
CID 11776877

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid (CID 57157663) is 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid is CCOc1ccc(C=CC(=O)c2ccc(OCCCS(=O)(=O)O)cc2O)cc1O.
What is the InChIKey of 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid?
The InChIKey is AIFULBKCJLGVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8S/c1-2-27-20-9-5-14(12-19(20)23)4-8-17(21)16-7-6-15(13-18(16)22)28-10-3-11-29(24,25)26/h4-9,12-13,22-23H,2-3,10-11H2,1H3,(H,24,25,26).
What are the key properties of 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid?
3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid has a molecular weight of 422.46 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 57157663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).