2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid

C10H12O8S — CID 131837699

IUPAC2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid
SMILESCOc1ccc(C(C)C(=O)O)c(O)c1OS(=O)(=O)O
InChIInChI=1S/C10H12O8S/c1-5(10(12)13)6-3-4-7(17-2)9(8(6)11)18-19(14,15)16/h3-5,11H,1-2H3,(H,12,13)(H,14,15,16)
InChIKeyBOOAHQLKZAITPG-UHFFFAOYSA-N
MW292.26 g/mol
LogP0.77
Rot. Bonds5

About 2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid

2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid (PubChem CID 131837699) has the molecular formula C10H12O8S and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid
PubChem CID131837699
Molecular FormulaC10H12O8S
Molecular Weight292.26 g/mol
Exact Mass292.03
IUPAC Name2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid
SMILESCOc1ccc(C(C)C(=O)O)c(O)c1OS(=O)(=O)O
InChIInChI=1S/C10H12O8S/c1-5(10(12)13)6-3-4-7(17-2)9(8(6)11)18-19(14,15)16/h3-5,11H,1-2H3,(H,12,13)(H,14,15,16)
InChIKeyBOOAHQLKZAITPG-UHFFFAOYSA-N
XLogP0.77
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid?
The IUPAC name of 2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid (CID 131837699) is 2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid.
What is the SMILES notation for 2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid?
The canonical SMILES for 2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid is COc1ccc(C(C)C(=O)O)c(O)c1OS(=O)(=O)O.
What is the InChIKey of 2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid?
The InChIKey is BOOAHQLKZAITPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O8S/c1-5(10(12)13)6-3-4-7(17-2)9(8(6)11)18-19(14,15)16/h3-5,11H,1-2H3,(H,12,13)(H,14,15,16).
What are the key properties of 2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid?
2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid has a molecular weight of 292.26 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid is sourced from PubChem (CID 131837699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).