3-(2-formylphenoxy)propane-1-sulfonic acid

C10H12O5S — CID 14946404

IUPAC3-(2-formylphenoxy)propane-1-sulfonic acid
SMILESO=Cc1ccccc1OCCCS(=O)(=O)O
InChIInChI=1S/C10H12O5S/c11-8-9-4-1-2-5-10(9)15-6-3-7-16(12,13)14/h1-2,4-5,8H,3,6-7H2,(H,12,13,14)
InChIKeyQMHBZWAJRUOGJS-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.16
Rot. Bonds6

About 3-(2-formylphenoxy)propane-1-sulfonic acid

3-(2-formylphenoxy)propane-1-sulfonic acid (PubChem CID 14946404) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-(2-formylphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-formylphenoxy)propane-1-sulfonic acid
PubChem CID14946404
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name3-(2-formylphenoxy)propane-1-sulfonic acid
SMILESO=Cc1ccccc1OCCCS(=O)(=O)O
InChIInChI=1S/C10H12O5S/c11-8-9-4-1-2-5-10(9)15-6-3-7-16(12,13)14/h1-2,4-5,8H,3,6-7H2,(H,12,13,14)
InChIKeyQMHBZWAJRUOGJS-UHFFFAOYSA-N
XLogP1.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
2-(4-hydroxybutoxy)benzaldehyde
CID 60773519
4-(2-aminophenoxy)butane-1-sulfonic acid
CID 18954137
2-(3-phenoxypropoxy)benzaldehyde
CID 60665355
2-(2-hydroxy-2-methylpropoxy)benzaldehyde
CID 60884222
2-[5-(dimethylamino)pentoxy]benzaldehyde
CID 21404637
3-[2-[2-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid
CID 139335958
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
2-(2-formylphenoxy)acetic acid;hydrate
CID 172655034
2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]benzaldehyde
CID 11389108
2-(3-sulfopropoxy)naphthalene-1-sulfonic acid
CID 172802950
4-(2-nitrophenoxy)butane-1-sulfonic acid
CID 18954140

Frequently Asked Questions

What is the IUPAC name of 3-(2-formylphenoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(2-formylphenoxy)propane-1-sulfonic acid (CID 14946404) is 3-(2-formylphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-formylphenoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-formylphenoxy)propane-1-sulfonic acid is O=Cc1ccccc1OCCCS(=O)(=O)O.
What is the InChIKey of 3-(2-formylphenoxy)propane-1-sulfonic acid?
The InChIKey is QMHBZWAJRUOGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c11-8-9-4-1-2-5-10(9)15-6-3-7-16(12,13)14/h1-2,4-5,8H,3,6-7H2,(H,12,13,14).
What are the key properties of 3-(2-formylphenoxy)propane-1-sulfonic acid?
3-(2-formylphenoxy)propane-1-sulfonic acid has a molecular weight of 244.27 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formylphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 14946404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).