4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid

C23H32O5S — CID 101295622

IUPAC4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCc1cc(O)cc(Oc2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C23H32O5S/c1-2-3-4-5-6-7-8-9-10-11-19-16-20(24)18-22(17-19)28-21-12-14-23(15-13-21)29(25,26)27/h12-18,24H,2-11H2,1H3,(H,25,26,27)
InChIKeyYJZKQDBYBGLBFA-UHFFFAOYSA-N
MW420.57 g/mol
LogP6.50
Rot. Bonds13

About 4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid

4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid (PubChem CID 101295622) has the molecular formula C23H32O5S and a molecular weight of 420.57 g/mol. Its IUPAC name is 4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid
PubChem CID101295622
Molecular FormulaC23H32O5S
Molecular Weight420.57 g/mol
Exact Mass420.20
IUPAC Name4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCc1cc(O)cc(Oc2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C23H32O5S/c1-2-3-4-5-6-7-8-9-10-11-19-16-20(24)18-22(17-19)28-21-12-14-23(15-13-21)29(25,26)27/h12-18,24H,2-11H2,1H3,(H,25,26,27)
InChIKeyYJZKQDBYBGLBFA-UHFFFAOYSA-N
XLogP6.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 56.50
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-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid
CID 101296102
4-(3-hydroxy-5-octylphenoxy)benzenesulfonic acid
CID 101294049
3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101295082
3-(4-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294229
sodium 4-(3-decyl-5-sulfophenoxy)phenolate
CID 101295021
3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol
CID 22559423
3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294227
4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate
CID 101296348
3-heptadecyl-5-hydroxybenzenesulfonic acid
CID 101301406
4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
CID 101291916
sodium 3-(4-octylphenoxy)-5-sulfophenolate
CID 101293868

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid?
The IUPAC name of 4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid (CID 101295622) is 4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid.
What is the SMILES notation for 4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid?
The canonical SMILES for 4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid is CCCCCCCCCCCc1cc(O)cc(Oc2ccc(S(=O)(=O)O)cc2)c1.
What is the InChIKey of 4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid?
The InChIKey is YJZKQDBYBGLBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5S/c1-2-3-4-5-6-7-8-9-10-11-19-16-20(24)18-22(17-19)28-21-12-14-23(15-13-21)29(25,26)27/h12-18,24H,2-11H2,1H3,(H,25,26,27).
What are the key properties of 4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid?
4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid has a molecular weight of 420.57 g/mol, XLogP of 6.50, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101295622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).