4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid

C24H34O5S — CID 101296102

IUPAC4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCc1cc(O)cc(Oc2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-20-17-21(25)19-23(18-20)29-22-13-15-24(16-14-22)30(26,27)28/h13-19,25H,2-12H2,1H3,(H,26,27,28)
InChIKeyZYUBJJZLCQOPJJ-UHFFFAOYSA-N
MW434.60 g/mol
LogP6.89
Rot. Bonds14

About 4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid

4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid (PubChem CID 101296102) has the molecular formula C24H34O5S and a molecular weight of 434.60 g/mol. Its IUPAC name is 4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid
PubChem CID101296102
Molecular FormulaC24H34O5S
Molecular Weight434.60 g/mol
Exact Mass434.21
IUPAC Name4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCc1cc(O)cc(Oc2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-20-17-21(25)19-23(18-20)29-22-13-15-24(16-14-22)30(26,27)28/h13-19,25H,2-12H2,1H3,(H,26,27,28)
InChIKeyZYUBJJZLCQOPJJ-UHFFFAOYSA-N
XLogP6.89
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 56.89
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

4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid
CID 101295622
4-(3-hydroxy-5-octylphenoxy)benzenesulfonic acid
CID 101294049
3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101295082
3-(4-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294229
sodium 4-(3-decyl-5-sulfophenoxy)phenolate
CID 101295021
3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol
CID 22559423
3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294227
4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate
CID 101296348
3-heptadecyl-5-hydroxybenzenesulfonic acid
CID 101301406
4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
CID 101291916
sodium 3-(4-octylphenoxy)-5-sulfophenolate
CID 101293868

Frequently Asked Questions

What is the IUPAC name of 4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid?
The IUPAC name of 4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid (CID 101296102) is 4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid.
What is the SMILES notation for 4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid?
The canonical SMILES for 4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid is CCCCCCCCCCCCc1cc(O)cc(Oc2ccc(S(=O)(=O)O)cc2)c1.
What is the InChIKey of 4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid?
The InChIKey is ZYUBJJZLCQOPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-20-17-21(25)19-23(18-20)29-22-13-15-24(16-14-22)30(26,27)28/h13-19,25H,2-12H2,1H3,(H,26,27,28).
What are the key properties of 4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid?
4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid has a molecular weight of 434.60 g/mol, XLogP of 6.89, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101296102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).