3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid

C22H30O5S — CID 101295082

IUPAC3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid
SMILESCCCCCCCCCCc1ccc(Oc2cc(O)cc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-9-10-18-11-13-20(14-12-18)27-21-15-19(23)16-22(17-21)28(24,25)26/h11-17,23H,2-10H2,1H3,(H,24,25,26)
InChIKeyCQLDDOOTZBYKBC-UHFFFAOYSA-N
MW406.54 g/mol
LogP6.11
Rot. Bonds12

About 3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid

3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid (PubChem CID 101295082) has the molecular formula C22H30O5S and a molecular weight of 406.54 g/mol. Its IUPAC name is 3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid
PubChem CID101295082
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid
SMILESCCCCCCCCCCc1ccc(Oc2cc(O)cc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-9-10-18-11-13-20(14-12-18)27-21-15-19(23)16-22(17-21)28(24,25)26/h11-17,23H,2-10H2,1H3,(H,24,25,26)
InChIKeyCQLDDOOTZBYKBC-UHFFFAOYSA-N
XLogP6.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid
CID 101295622
4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid
CID 101296102
4-(3-hydroxy-5-octylphenoxy)benzenesulfonic acid
CID 101294049
3-(4-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294229
sodium 3-(4-octylphenoxy)-5-sulfophenolate
CID 101293868
3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294227
5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid
CID 101291834
sodium 4-(3-decyl-5-sulfophenoxy)phenolate
CID 101295021
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid
CID 101291386
3-(2-decylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101295078
3-hydroxy-5-(2-octylphenoxy)benzenesulfonic acid
CID 101293865

Frequently Asked Questions

What is the IUPAC name of 3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid?
The IUPAC name of 3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid (CID 101295082) is 3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid is CCCCCCCCCCc1ccc(Oc2cc(O)cc(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid?
The InChIKey is CQLDDOOTZBYKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-9-10-18-11-13-20(14-12-18)27-21-15-19(23)16-22(17-21)28(24,25)26/h11-17,23H,2-10H2,1H3,(H,24,25,26).
What are the key properties of 3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid?
3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid has a molecular weight of 406.54 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid is sourced from PubChem (CID 101295082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).