3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid

C12H16O7S — CID 10711213

IUPAC3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid
SMILESCOc1cc(C=O)cc(OCCCS(=O)(=O)O)c1OC
InChIInChI=1S/C12H16O7S/c1-17-10-6-9(8-13)7-11(12(10)18-2)19-4-3-5-20(14,15)16/h6-8H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyVLXGXSKBLTWDBD-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.17
Rot. Bonds8

About 3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid

3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid (PubChem CID 10711213) has the molecular formula C12H16O7S and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid
PubChem CID10711213
Molecular FormulaC12H16O7S
Molecular Weight304.32 g/mol
Exact Mass304.06
IUPAC Name3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid
SMILESCOc1cc(C=O)cc(OCCCS(=O)(=O)O)c1OC
InChIInChI=1S/C12H16O7S/c1-17-10-6-9(8-13)7-11(12(10)18-2)19-4-3-5-20(14,15)16/h6-8H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyVLXGXSKBLTWDBD-UHFFFAOYSA-N
XLogP1.17
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic 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

ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4,5-dimethoxybenzaldehyde
CID 87631522
3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 10496079
3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid
CID 11244091
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
CID 11045242
3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde
CID 43807823
3,5-dimethoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 5123930
4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid
CID 20545463
3-ethyl-4,5-dimethoxybenzaldehyde
CID 88965998
3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde
CID 117350635
4-[2-(dimethylamino)ethoxy]-3,5-dimethoxybenzaldehyde
CID 43516597
CID 87769001
CID 87769001

Frequently Asked Questions

What is the IUPAC name of 3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid (CID 10711213) is 3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid is COc1cc(C=O)cc(OCCCS(=O)(=O)O)c1OC.
What is the InChIKey of 3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid?
The InChIKey is VLXGXSKBLTWDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7S/c1-17-10-6-9(8-13)7-11(12(10)18-2)19-4-3-5-20(14,15)16/h6-8H,3-5H2,1-2H3,(H,14,15,16).
What are the key properties of 3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid?
3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid has a molecular weight of 304.32 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 10711213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).