6-(3-formylphenoxy)hexane-1-sulfonic acid

C13H18O5S — CID 134562395

IUPAC6-(3-formylphenoxy)hexane-1-sulfonic acid
SMILESO=Cc1cccc(OCCCCCCS(=O)(=O)O)c1
InChIInChI=1S/C13H18O5S/c14-11-12-6-5-7-13(10-12)18-8-3-1-2-4-9-19(15,16)17/h5-7,10-11H,1-4,8-9H2,(H,15,16,17)
InChIKeyBMTDZURNVNRUBG-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.33
Rot. Bonds9

About 6-(3-formylphenoxy)hexane-1-sulfonic acid

6-(3-formylphenoxy)hexane-1-sulfonic acid (PubChem CID 134562395) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 6-(3-formylphenoxy)hexane-1-sulfonic acid.

Molecular Properties

Compound Name6-(3-formylphenoxy)hexane-1-sulfonic acid
PubChem CID134562395
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name6-(3-formylphenoxy)hexane-1-sulfonic acid
SMILESO=Cc1cccc(OCCCCCCS(=O)(=O)O)c1
InChIInChI=1S/C13H18O5S/c14-11-12-6-5-7-13(10-12)18-8-3-1-2-4-9-19(15,16)17/h5-7,10-11H,1-4,8-9H2,(H,15,16,17)
InChIKeyBMTDZURNVNRUBG-UHFFFAOYSA-N
XLogP2.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.33
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

10-phenoxydecane-1-sulfonic acid
CID 58984193
[4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde
CID 172780385
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
3-butoxybenzaldehyde;ethane
CID 91380350
3-[4-(dimethylamino)butoxy]benzaldehyde
CID 50874377
3-(3-oxopropoxy)benzaldehyde
CID 63040628
3-(5-phenylmethoxypentoxy)benzaldehyde
CID 86637621
2-[3-(3-sulfopropoxy)phenoxy]acetic acid
CID 57249384
3-(2-methylsulfanyloxyethoxy)benzaldehyde
CID 143732279
3-(3,3,3-trifluoropropoxy)benzaldehyde
CID 21071509
3-(3,3-difluoropropoxy)benzaldehyde
CID 83854624
3-(fluoromethoxy)benzaldehyde
CID 22718686

Frequently Asked Questions

What is the IUPAC name of 6-(3-formylphenoxy)hexane-1-sulfonic acid?
The IUPAC name of 6-(3-formylphenoxy)hexane-1-sulfonic acid (CID 134562395) is 6-(3-formylphenoxy)hexane-1-sulfonic acid.
What is the SMILES notation for 6-(3-formylphenoxy)hexane-1-sulfonic acid?
The canonical SMILES for 6-(3-formylphenoxy)hexane-1-sulfonic acid is O=Cc1cccc(OCCCCCCS(=O)(=O)O)c1.
What is the InChIKey of 6-(3-formylphenoxy)hexane-1-sulfonic acid?
The InChIKey is BMTDZURNVNRUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c14-11-12-6-5-7-13(10-12)18-8-3-1-2-4-9-19(15,16)17/h5-7,10-11H,1-4,8-9H2,(H,15,16,17).
What are the key properties of 6-(3-formylphenoxy)hexane-1-sulfonic acid?
6-(3-formylphenoxy)hexane-1-sulfonic acid has a molecular weight of 286.35 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-formylphenoxy)hexane-1-sulfonic acid is sourced from PubChem (CID 134562395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).