2-(4-formylphenoxy)propane-1-sulfonic acid

C10H12O5S — CID 140547084

IUPAC2-(4-formylphenoxy)propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)Oc1ccc(C=O)cc1
InChIInChI=1S/C10H12O5S/c1-8(7-16(12,13)14)15-10-4-2-9(6-11)3-5-10/h2-6,8H,7H2,1H3,(H,12,13,14)
InChIKeyAGWFWZVYDUVXQS-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.15
Rot. Bonds5

About 2-(4-formylphenoxy)propane-1-sulfonic acid

2-(4-formylphenoxy)propane-1-sulfonic acid (PubChem CID 140547084) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-(4-formylphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-formylphenoxy)propane-1-sulfonic acid
PubChem CID140547084
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name2-(4-formylphenoxy)propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)Oc1ccc(C=O)cc1
InChIInChI=1S/C10H12O5S/c1-8(7-16(12,13)14)15-10-4-2-9(6-11)3-5-10/h2-6,8H,7H2,1H3,(H,12,13,14)
InChIKeyAGWFWZVYDUVXQS-UHFFFAOYSA-N
XLogP1.15
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.15
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'}

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Related Compounds

4-[(2S)-octan-2-yl]oxybenzaldehyde
CID 29003502
sodium 1-(4-formylphenoxy)ethanesulfonate
CID 88597651
(4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate
CID 54148276
2-(4-formylphenoxy)propyl N-tert-butylcarbamate
CID 140519013
4-[1-(4-formylphenoxy)butoxy]benzaldehyde
CID 87311039
3-(4-fluorophenoxy)butane-1-sulfonic acid
CID 54260380
4-(difluoromethoxy)benzaldehyde
CID 2736986
2-(4-formylphenoxy)-N-(2-methylpropyl)propanamide
CID 43086482
N-butan-2-yl-2-(4-formylphenoxy)propanamide
CID 43117148
2-(4-formylphenoxy)-3-methoxypropanoic acid
CID 103224047
ethane;4-(2-methylpropoxy)benzaldehyde
CID 143325995
N-tert-butyl-2-(4-formylphenoxy)propanamide
CID 43086480

Frequently Asked Questions

What is the IUPAC name of 2-(4-formylphenoxy)propane-1-sulfonic acid?
The IUPAC name of 2-(4-formylphenoxy)propane-1-sulfonic acid (CID 140547084) is 2-(4-formylphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 2-(4-formylphenoxy)propane-1-sulfonic acid?
The canonical SMILES for 2-(4-formylphenoxy)propane-1-sulfonic acid is CC(CS(=O)(=O)O)Oc1ccc(C=O)cc1.
What is the InChIKey of 2-(4-formylphenoxy)propane-1-sulfonic acid?
The InChIKey is AGWFWZVYDUVXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-8(7-16(12,13)14)15-10-4-2-9(6-11)3-5-10/h2-6,8H,7H2,1H3,(H,12,13,14).
What are the key properties of 2-(4-formylphenoxy)propane-1-sulfonic acid?
2-(4-formylphenoxy)propane-1-sulfonic acid has a molecular weight of 244.27 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 140547084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).