3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid

C9H8O8S — CID 131831953

IUPAC3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ccc(O)c(OS(=O)(=O)O)c1
InChIInChI=1S/C9H8O8S/c10-6-2-1-5(3-7(11)9(12)13)4-8(6)17-18(14,15)16/h1-2,4,10H,3H2,(H,12,13)(H,14,15,16)
InChIKeyOYGZUDCFIYVFLR-UHFFFAOYSA-N
MW276.22 g/mol
LogP-0.23
Rot. Bonds5

About 3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid

3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid (PubChem CID 131831953) has the molecular formula C9H8O8S and a molecular weight of 276.22 g/mol. Its IUPAC name is 3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid
PubChem CID131831953
Molecular FormulaC9H8O8S
Molecular Weight276.22 g/mol
Exact Mass275.99
IUPAC Name3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ccc(O)c(OS(=O)(=O)O)c1
InChIInChI=1S/C9H8O8S/c10-6-2-1-5(3-7(11)9(12)13)4-8(6)17-18(14,15)16/h1-2,4,10H,3H2,(H,12,13)(H,14,15,16)
InChIKeyOYGZUDCFIYVFLR-UHFFFAOYSA-N
XLogP-0.23
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-hydroxy-3-sulfooxyphenyl)acetic acid
CID 131831685
3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid
CID 16781603
(2,5-dihydroxyphenyl) hydrogen sulfate
CID 172879978
[2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate
CID 70399489
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(2R,3S)-4-(4-hydroxy-3-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 78319040
(2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid
CID 15859153
potassium 4-(2-hydroxyethyl)-2-sulfooxyphenolate
CID 132561079
1-(2,4-dihydroxy-5-methoxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethanone
CID 42605359
2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid
CID 169434263
1-(3-ethoxy-4-hydroxyphenyl)butan-2-one
CID 154133962
3-(4-bromophenyl)-2-oxopropanoic acid
CID 598758

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid (CID 131831953) is 3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1ccc(O)c(OS(=O)(=O)O)c1.
What is the InChIKey of 3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid?
The InChIKey is OYGZUDCFIYVFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O8S/c10-6-2-1-5(3-7(11)9(12)13)4-8(6)17-18(14,15)16/h1-2,4,10H,3H2,(H,12,13)(H,14,15,16).
What are the key properties of 3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid?
3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid has a molecular weight of 276.22 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid is sourced from PubChem (CID 131831953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).