3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid

C21H28O5S — CID 101294227

IUPAC3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
SMILESCCCCCCCCCc1cc(Oc2cccc(O)c2)cc(S(=O)(=O)O)c1
InChIInChI=1S/C21H28O5S/c1-2-3-4-5-6-7-8-10-17-13-20(16-21(14-17)27(23,24)25)26-19-12-9-11-18(22)15-19/h9,11-16,22H,2-8,10H2,1H3,(H,23,24,25)
InChIKeyCEUCSOUHERVQPT-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.72
Rot. Bonds11

About 3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid

3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid (PubChem CID 101294227) has the molecular formula C21H28O5S and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
PubChem CID101294227
Molecular FormulaC21H28O5S
Molecular Weight392.52 g/mol
Exact Mass392.17
IUPAC Name3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
SMILESCCCCCCCCCc1cc(Oc2cccc(O)c2)cc(S(=O)(=O)O)c1
InChIInChI=1S/C21H28O5S/c1-2-3-4-5-6-7-8-10-17-13-20(16-21(14-17)27(23,24)25)26-19-12-9-11-18(22)15-19/h9,11-16,22H,2-8,10H2,1H3,(H,23,24,25)
InChIKeyCEUCSOUHERVQPT-UHFFFAOYSA-N
XLogP5.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.72
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

calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101295330
calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate
CID 101297248
3-(4-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294229
potassium 3-(3-heptyl-5-sulfophenoxy)phenolate
CID 101291966
3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101295978
4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid
CID 101295622
3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101295082
4-(3-hydroxy-5-octylphenoxy)benzenesulfonic acid
CID 101294049
4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid
CID 101296102
sodium 3-decyl-5-(3-sulfophenoxy)phenolate
CID 101295137
potassium 3-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295720
calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate
CID 101296348

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid?
The IUPAC name of 3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid (CID 101294227) is 3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid.
What is the SMILES notation for 3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid?
The canonical SMILES for 3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid is CCCCCCCCCc1cc(Oc2cccc(O)c2)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid?
The InChIKey is CEUCSOUHERVQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5S/c1-2-3-4-5-6-7-8-10-17-13-20(16-21(14-17)27(23,24)25)26-19-12-9-11-18(22)15-19/h9,11-16,22H,2-8,10H2,1H3,(H,23,24,25).
What are the key properties of 3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid?
3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid has a molecular weight of 392.52 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid is sourced from PubChem (CID 101294227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).