3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid

C20H24O8S — CID 57237268

IUPAC3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid
SMILESCCOc1ccc(CCC(=O)c2ccc(OCCCS(=O)(=O)O)cc2O)cc1O
InChIInChI=1S/C20H24O8S/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/h5-7,9,12-13,22-23H,2-4,8,10-11H2,1H3,(H,24,25,26)
InChIKeyBTDICSYEOHSMIT-UHFFFAOYSA-N
MW424.47 g/mol
LogP2.97
Rot. Bonds11

About 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid

3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid (PubChem CID 57237268) has the molecular formula C20H24O8S and a molecular weight of 424.47 g/mol. Its IUPAC name is 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid
PubChem CID57237268
Molecular FormulaC20H24O8S
Molecular Weight424.47 g/mol
Exact Mass424.12
IUPAC Name3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid
SMILESCCOc1ccc(CCC(=O)c2ccc(OCCCS(=O)(=O)O)cc2O)cc1O
InChIInChI=1S/C20H24O8S/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/h5-7,9,12-13,22-23H,2-4,8,10-11H2,1H3,(H,24,25,26)
InChIKeyBTDICSYEOHSMIT-UHFFFAOYSA-N
XLogP2.97
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid
CID 57157663
2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid
CID 56989048
1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 21436888
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-propoxyphenyl)propan-1-one
CID 161090757
1-[4-(2-aminoethoxy)-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 12649334
(2,4-dihydroxyphenyl)-(4-ethoxy-2-hydroxyphenyl)methanone
CID 23069395
3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 22680504
1-(2,4-dihydroxyphenyl)-2-(4-ethoxyphenoxy)ethanone
CID 678669
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methoxyphenoxy)butanamide
CID 26120273
3-(2,5-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698323
3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698324
4-ethoxy-N'-(4-ethoxy-2-hydroxybenzoyl)-2-hydroxybenzohydrazide
CID 20557201

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid (CID 57237268) is 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid is CCOc1ccc(CCC(=O)c2ccc(OCCCS(=O)(=O)O)cc2O)cc1O.
What is the InChIKey of 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid?
The InChIKey is BTDICSYEOHSMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O8S/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/h5-7,9,12-13,22-23H,2-4,8,10-11H2,1H3,(H,24,25,26).
What are the key properties of 3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid?
3-[4-[3-(4-ethoxy-3-hydroxyphenyl)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid has a molecular weight of 424.47 g/mol, XLogP of 2.97, 11 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)propanoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 57237268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).