4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid

C20H26O5S — CID 101294031

IUPAC4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid
SMILESCCCCCCCCc1cccc(O)c1Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H26O5S/c1-2-3-4-5-6-7-9-16-10-8-11-19(21)20(16)25-17-12-14-18(15-13-17)26(22,23)24/h8,10-15,21H,2-7,9H2,1H3,(H,22,23,24)
InChIKeyWFBMKDCWXDUPPF-UHFFFAOYSA-N
MW378.49 g/mol
LogP5.33
Rot. Bonds10

About 4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid

4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid (PubChem CID 101294031) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is 4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid
PubChem CID101294031
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid
SMILESCCCCCCCCc1cccc(O)c1Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H26O5S/c1-2-3-4-5-6-7-9-16-10-8-11-19(21)20(16)25-17-12-14-18(15-13-17)26(22,23)24/h8,10-15,21H,2-7,9H2,1H3,(H,22,23,24)
InChIKeyWFBMKDCWXDUPPF-UHFFFAOYSA-N
XLogP5.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 55.33
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 4-(2-hydroxy-6-octylphenoxy)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

calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate
CID 101294589
3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101291762
3-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101295004
potassium 2-(4-sulfophenoxy)-6-undecylphenolate
CID 101295733
4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
CID 101291916
potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate
CID 101296219
8-decylnaphthalene-2-sulfonic acid
CID 101315066
5-hexylnaphthalene-2-sulfonic acid
CID 101315022
azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid
CID 170845308
potassium 2-decyl-4-(4-sulfophenoxy)phenolate
CID 101295280
sodium 2-nonyl-5-(4-sulfophenoxy)phenolate
CID 101294342

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid?
The IUPAC name of 4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid (CID 101294031) is 4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid.
What is the SMILES notation for 4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid?
The canonical SMILES for 4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid is CCCCCCCCc1cccc(O)c1Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid?
The InChIKey is WFBMKDCWXDUPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5S/c1-2-3-4-5-6-7-9-16-10-8-11-19(21)20(16)25-17-12-14-18(15-13-17)26(22,23)24/h8,10-15,21H,2-7,9H2,1H3,(H,22,23,24).
What are the key properties of 4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid?
4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid has a molecular weight of 378.49 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101294031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).