4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid

C20H26O5S — CID 101293821

IUPAC4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid
SMILESCCCCCCCCc1cc(S(=O)(=O)O)ccc1Oc1ccc(O)cc1
InChIInChI=1S/C20H26O5S/c1-2-3-4-5-6-7-8-16-15-19(26(22,23)24)13-14-20(16)25-18-11-9-17(21)10-12-18/h9-15,21H,2-8H2,1H3,(H,22,23,24)
InChIKeyYRBQZMDMDVVELN-UHFFFAOYSA-N
MW378.49 g/mol
LogP5.33
Rot. Bonds10

About 4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid

4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid (PubChem CID 101293821) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is 4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid
PubChem CID101293821
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid
SMILESCCCCCCCCc1cc(S(=O)(=O)O)ccc1Oc1ccc(O)cc1
InChIInChI=1S/C20H26O5S/c1-2-3-4-5-6-7-8-16-15-19(26(22,23)24)13-14-20(16)25-18-11-9-17(21)10-12-18/h9-15,21H,2-8H2,1H3,(H,22,23,24)
InChIKeyYRBQZMDMDVVELN-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'}

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Related Compounds

3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101295034
potassium 4-(2-octyl-4-sulfophenoxy)phenolate
CID 101293914
potassium 4-(4-sulfo-2-tridecylphenoxy)phenolate
CID 101296655
3-heptyl-4-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291788
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
potassium 4-(2-octyl-5-sulfophenoxy)phenolate
CID 101293911
5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101294992
4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
CID 101291916
sodium 4-octyl-3-(4-sulfophenoxy)phenolate
CID 101294054
potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate
CID 101296685
3-heptyl-4-hydroxy-5-phenoxybenzenesulfonic acid
CID 101291720

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid?
The IUPAC name of 4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid (CID 101293821) is 4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid.
What is the SMILES notation for 4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid?
The canonical SMILES for 4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid is CCCCCCCCc1cc(S(=O)(=O)O)ccc1Oc1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid?
The InChIKey is YRBQZMDMDVVELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5S/c1-2-3-4-5-6-7-8-16-15-19(26(22,23)24)13-14-20(16)25-18-11-9-17(21)10-12-18/h9-15,21H,2-8H2,1H3,(H,22,23,24).
What are the key properties of 4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid?
4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic 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-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid is sourced from PubChem (CID 101293821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).