5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid

C8H8O6S — CID 54046139

IUPAC5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid
SMILESCOc1cc(O)c(S(=O)(=O)O)cc1C=O
InChIInChI=1S/C8H8O6S/c1-14-7-3-6(10)8(15(11,12)13)2-5(7)4-9/h2-4,10H,1H3,(H,11,12,13)
InChIKeyLPSIHAAJHAAEEV-UHFFFAOYSA-N
MW232.21 g/mol
LogP0.46
Rot. Bonds3

About 5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid

5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid (PubChem CID 54046139) has the molecular formula C8H8O6S and a molecular weight of 232.21 g/mol. Its IUPAC name is 5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid
PubChem CID54046139
Molecular FormulaC8H8O6S
Molecular Weight232.21 g/mol
Exact Mass232.00
IUPAC Name5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid
SMILESCOc1cc(O)c(S(=O)(=O)O)cc1C=O
InChIInChI=1S/C8H8O6S/c1-14-7-3-6(10)8(15(11,12)13)2-5(7)4-9/h2-4,10H,1H3,(H,11,12,13)
InChIKeyLPSIHAAJHAAEEV-UHFFFAOYSA-N
XLogP0.46
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid?
The IUPAC name of 5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid (CID 54046139) is 5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid?
The canonical SMILES for 5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid is COc1cc(O)c(S(=O)(=O)O)cc1C=O.
What is the InChIKey of 5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid?
The InChIKey is LPSIHAAJHAAEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6S/c1-14-7-3-6(10)8(15(11,12)13)2-5(7)4-9/h2-4,10H,1H3,(H,11,12,13).
What are the key properties of 5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid?
5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid has a molecular weight of 232.21 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid is sourced from PubChem (CID 54046139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).