3-formyl-5-methoxybenzenesulfonic acid

C8H8O5S — CID 89014813

IUPAC3-formyl-5-methoxybenzenesulfonic acid
SMILESCOc1cc(C=O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C8H8O5S/c1-13-7-2-6(5-9)3-8(4-7)14(10,11)12/h2-5H,1H3,(H,10,11,12)
InChIKeyDYSROMXMVUFLIS-UHFFFAOYSA-N
MW216.21 g/mol
LogP0.75
Rot. Bonds3

About 3-formyl-5-methoxybenzenesulfonic acid

3-formyl-5-methoxybenzenesulfonic acid (PubChem CID 89014813) has the molecular formula C8H8O5S and a molecular weight of 216.21 g/mol. Its IUPAC name is 3-formyl-5-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name3-formyl-5-methoxybenzenesulfonic acid
PubChem CID89014813
Molecular FormulaC8H8O5S
Molecular Weight216.21 g/mol
Exact Mass216.01
IUPAC Name3-formyl-5-methoxybenzenesulfonic acid
SMILESCOc1cc(C=O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C8H8O5S/c1-13-7-2-6(5-9)3-8(4-7)14(10,11)12/h2-5H,1H3,(H,10,11,12)
InChIKeyDYSROMXMVUFLIS-UHFFFAOYSA-N
XLogP0.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-formyl-5-methoxybenzenesulfonic 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-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid
CID 88689314
4-methoxy-3,5-dimethylbenzenesulfonic acid
CID 13356603
but-2-ene;3-methoxybenzenesulfonic acid
CID 175366995
3-(3,5-dimethoxyphenoxy)benzaldehyde
CID 63944242
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
4-tert-butyl-3,5-diformylbenzenesulfonic acid
CID 58734735
iron;6-methoxynaphthalene-2-sulfonic acid
CID 87610362
4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 15559229
4-formylbenzenesulfonic acid;hydrochloride
CID 174959940
4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863
3-methoxy-5-(6-methylpyridazin-3-yl)benzaldehyde
CID 122476127
(2-formyl-3,5-dimethoxyphenyl)boronic acid
CID 74890628

Frequently Asked Questions

What is the IUPAC name of 3-formyl-5-methoxybenzenesulfonic acid?
The IUPAC name of 3-formyl-5-methoxybenzenesulfonic acid (CID 89014813) is 3-formyl-5-methoxybenzenesulfonic acid.
What is the SMILES notation for 3-formyl-5-methoxybenzenesulfonic acid?
The canonical SMILES for 3-formyl-5-methoxybenzenesulfonic acid is COc1cc(C=O)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3-formyl-5-methoxybenzenesulfonic acid?
The InChIKey is DYSROMXMVUFLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5S/c1-13-7-2-6(5-9)3-8(4-7)14(10,11)12/h2-5H,1H3,(H,10,11,12).
What are the key properties of 3-formyl-5-methoxybenzenesulfonic acid?
3-formyl-5-methoxybenzenesulfonic acid has a molecular weight of 216.21 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-5-methoxybenzenesulfonic acid is sourced from PubChem (CID 89014813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).