3-formyl-4-methoxybenzenesulfinic acid

C8H8O4S — CID 138566967

IUPAC3-formyl-4-methoxybenzenesulfinic acid
SMILESCOc1ccc(S(=O)O)cc1C=O
InChIInChI=1S/C8H8O4S/c1-12-8-3-2-7(13(10)11)4-6(8)5-9/h2-5H,1H3,(H,10,11)
InChIKeyYAWWHBYDZGJXOF-UHFFFAOYSA-N
MW200.22 g/mol
LogP1.09
Rot. Bonds3

About 3-formyl-4-methoxybenzenesulfinic acid

3-formyl-4-methoxybenzenesulfinic acid (PubChem CID 138566967) has the molecular formula C8H8O4S and a molecular weight of 200.22 g/mol. Its IUPAC name is 3-formyl-4-methoxybenzenesulfinic acid.

Molecular Properties

Compound Name3-formyl-4-methoxybenzenesulfinic acid
PubChem CID138566967
Molecular FormulaC8H8O4S
Molecular Weight200.22 g/mol
Exact Mass200.01
IUPAC Name3-formyl-4-methoxybenzenesulfinic acid
SMILESCOc1ccc(S(=O)O)cc1C=O
InChIInChI=1S/C8H8O4S/c1-12-8-3-2-7(13(10)11)4-6(8)5-9/h2-5H,1H3,(H,10,11)
InChIKeyYAWWHBYDZGJXOF-UHFFFAOYSA-N
XLogP1.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[bis(3-formyl-4-methoxyphenyl)-hydroxymethyl]-2-methoxybenzaldehyde
CID 71479368
4-fluoro-3-methoxybenzenesulfinic acid
CID 58229289
3-carbamoyl-4-methoxybenzenesulfinic acid
CID 130538060
4-methoxy-3-methoxycarbonylbenzenesulfinic acid
CID 165455471
2-methoxy-5-[tris(3-formyl-4-methoxyphenyl)methyl]benzaldehyde
CID 56838314
3-formyl-4-methoxybenzamide
CID 23141386
2-methoxy-5-(methylamino)benzaldehyde
CID 91654246
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
5-(2,6-dimethoxyphenyl)-2-methoxybenzaldehyde
CID 116810898
5-(1-aminoethyl)-2-methoxybenzaldehyde
CID 105438045
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
4-(3-formyl-4-methoxyphenyl)but-3-enenitrile
CID 170799939

Frequently Asked Questions

What is the IUPAC name of 3-formyl-4-methoxybenzenesulfinic acid?
The IUPAC name of 3-formyl-4-methoxybenzenesulfinic acid (CID 138566967) is 3-formyl-4-methoxybenzenesulfinic acid.
What is the SMILES notation for 3-formyl-4-methoxybenzenesulfinic acid?
The canonical SMILES for 3-formyl-4-methoxybenzenesulfinic acid is COc1ccc(S(=O)O)cc1C=O.
What is the InChIKey of 3-formyl-4-methoxybenzenesulfinic acid?
The InChIKey is YAWWHBYDZGJXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S/c1-12-8-3-2-7(13(10)11)4-6(8)5-9/h2-5H,1H3,(H,10,11).
What are the key properties of 3-formyl-4-methoxybenzenesulfinic acid?
3-formyl-4-methoxybenzenesulfinic acid has a molecular weight of 200.22 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-4-methoxybenzenesulfinic acid is sourced from PubChem (CID 138566967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).