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

C8H8O7S — CID 131831685

IUPAC2-(4-hydroxy-3-sulfooxyphenyl)acetic acid
SMILESO=C(O)Cc1ccc(O)c(OS(=O)(=O)O)c1
InChIInChI=1S/C8H8O7S/c9-6-2-1-5(4-8(10)11)3-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14)
InChIKeyKAIXMDKRVHGWDK-UHFFFAOYSA-N
MW248.21 g/mol
LogP0.20
Rot. Bonds4

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

2-(4-hydroxy-3-sulfooxyphenyl)acetic acid (PubChem CID 131831685) has the molecular formula C8H8O7S and a molecular weight of 248.21 g/mol. Its IUPAC name is 2-(4-hydroxy-3-sulfooxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-3-sulfooxyphenyl)acetic acid
PubChem CID131831685
Molecular FormulaC8H8O7S
Molecular Weight248.21 g/mol
Exact Mass248.00
IUPAC Name2-(4-hydroxy-3-sulfooxyphenyl)acetic acid
SMILESO=C(O)Cc1ccc(O)c(OS(=O)(=O)O)c1
InChIInChI=1S/C8H8O7S/c9-6-2-1-5(4-8(10)11)3-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14)
InChIKeyKAIXMDKRVHGWDK-UHFFFAOYSA-N
XLogP0.20
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-hydroxy-3-sulfooxyphenyl)acetic 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

3-(4-hydroxy-3-sulfooxyphenyl)-2-oxopropanoic acid
CID 131831953
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
(2,5-dihydroxyphenyl) hydrogen sulfate
CID 172879978
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
[2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate
CID 70399489
2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid
CID 54022503
2-(3-benzoyl-4-hydroxyphenyl)acetic acid
CID 91883998
(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
2-[4-hydroxy-3-(2-oxoethyl)phenyl]acetic acid
CID 19857297
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791
2-(4-sulfophenyl)acetic acid
CID 5205069

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-sulfooxyphenyl)acetic acid?
The IUPAC name of 2-(4-hydroxy-3-sulfooxyphenyl)acetic acid (CID 131831685) is 2-(4-hydroxy-3-sulfooxyphenyl)acetic acid.
What is the SMILES notation for 2-(4-hydroxy-3-sulfooxyphenyl)acetic acid?
The canonical SMILES for 2-(4-hydroxy-3-sulfooxyphenyl)acetic acid is O=C(O)Cc1ccc(O)c(OS(=O)(=O)O)c1.
What is the InChIKey of 2-(4-hydroxy-3-sulfooxyphenyl)acetic acid?
The InChIKey is KAIXMDKRVHGWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O7S/c9-6-2-1-5(4-8(10)11)3-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14).
What are the key properties of 2-(4-hydroxy-3-sulfooxyphenyl)acetic acid?
2-(4-hydroxy-3-sulfooxyphenyl)acetic acid has a molecular weight of 248.21 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-sulfooxyphenyl)acetic acid is sourced from PubChem (CID 131831685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).