3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid

C25H36O5S — CID 101296462

IUPAC3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1Oc1ccccc1O
InChIInChI=1S/C25H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-18-19-22(31(27,28)29)20-25(21)30-24-17-14-13-16-23(24)26/h13-14,16-20,26H,2-12,15H2,1H3,(H,27,28,29)
InChIKeyJPYJNPBELUAMHP-UHFFFAOYSA-N
MW448.63 g/mol
LogP7.28
Rot. Bonds15

About 3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid

3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid (PubChem CID 101296462) has the molecular formula C25H36O5S and a molecular weight of 448.63 g/mol. Its IUPAC name is 3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid
PubChem CID101296462
Molecular FormulaC25H36O5S
Molecular Weight448.63 g/mol
Exact Mass448.23
IUPAC Name3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1Oc1ccccc1O
InChIInChI=1S/C25H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-18-19-22(31(27,28)29)20-25(21)30-24-17-14-13-16-23(24)26/h13-14,16-20,26H,2-12,15H2,1H3,(H,27,28,29)
InChIKeyJPYJNPBELUAMHP-UHFFFAOYSA-N
XLogP7.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 57.28
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

3-heptyl-4-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291788
potassium 4-sulfo-2-(2-undecylphenoxy)phenolate
CID 101295722
calcium;4-hydroxy-3-(2-tetradecylphenoxy)benzenesulfonic acid;4-oxido-3-(2-tetradecylphenoxy)benzenesulfonate
CID 101297280
calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate
CID 101291480
potassium 2-(2-heptylphenoxy)-5-sulfophenolate
CID 101292001
potassium 4-(2-octyl-5-sulfophenoxy)phenolate
CID 101293911
2-heptyl-5-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291770
sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate
CID 101295985
sodium 4-hexyl-3-(2-sulfophenoxy)phenolate
CID 101291531
2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid
CID 101296002
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101295978

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid?
The IUPAC name of 3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid (CID 101296462) is 3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid.
What is the SMILES notation for 3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid?
The canonical SMILES for 3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid is CCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1Oc1ccccc1O.
What is the InChIKey of 3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid?
The InChIKey is JPYJNPBELUAMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-18-19-22(31(27,28)29)20-25(21)30-24-17-14-13-16-23(24)26/h13-14,16-20,26H,2-12,15H2,1H3,(H,27,28,29).
What are the key properties of 3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid?
3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid has a molecular weight of 448.63 g/mol, XLogP of 7.28, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid is sourced from PubChem (CID 101296462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).