5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid

C25H36O5S — CID 101296486

IUPAC5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCCc1ccccc1Oc1ccc(O)cc1S(=O)(=O)O
InChIInChI=1S/C25H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-16-13-14-17-23(21)30-24-19-18-22(26)20-25(24)31(27,28)29/h13-14,16-20,26H,2-12,15H2,1H3,(H,27,28,29)
InChIKeyYCIYXMVCKRHMHI-UHFFFAOYSA-N
MW448.63 g/mol
LogP7.28
Rot. Bonds15

About 5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid

5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid (PubChem CID 101296486) has the molecular formula C25H36O5S and a molecular weight of 448.63 g/mol. Its IUPAC name is 5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid
PubChem CID101296486
Molecular FormulaC25H36O5S
Molecular Weight448.63 g/mol
Exact Mass448.23
IUPAC Name5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCCc1ccccc1Oc1ccc(O)cc1S(=O)(=O)O
InChIInChI=1S/C25H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-16-13-14-17-23(21)30-24-19-18-22(26)20-25(24)31(27,28)29/h13-14,16-20,26H,2-12,15H2,1H3,(H,27,28,29)
InChIKeyYCIYXMVCKRHMHI-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'}

Analyze 5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 3-sulfo-4-(2-undecylphenoxy)phenolate
CID 101295527
2-hydroxy-4-(2-undecylphenoxy)benzenesulfonic acid
CID 101295576
2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid
CID 101297014
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate
CID 101296785
calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate
CID 101294554
calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate
CID 101293984
2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295102
2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid
CID 101303574
3-(2-decylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101295078
3-hydroxy-5-(2-octylphenoxy)benzenesulfonic acid
CID 101293865
3-hydroxy-5-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296516

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid?
The IUPAC name of 5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid (CID 101296486) is 5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid.
What is the SMILES notation for 5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid?
The canonical SMILES for 5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid is CCCCCCCCCCCCCc1ccccc1Oc1ccc(O)cc1S(=O)(=O)O.
What is the InChIKey of 5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid?
The InChIKey is YCIYXMVCKRHMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-16-13-14-17-23(21)30-24-19-18-22(26)20-25(24)31(27,28)29/h13-14,16-20,26H,2-12,15H2,1H3,(H,27,28,29).
What are the key properties of 5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid?
5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic 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 5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101296486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).