2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid

C24H34O5S — CID 101296012

IUPAC2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccc(Oc2ccc(O)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-16-22(17-14-20)29-23-18-15-21(25)19-24(23)30(26,27)28/h13-19,25H,2-12H2,1H3,(H,26,27,28)
InChIKeyIPBWHRNMQBIWSC-UHFFFAOYSA-N
MW434.60 g/mol
LogP6.89
Rot. Bonds14

About 2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid

2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid (PubChem CID 101296012) has the molecular formula C24H34O5S and a molecular weight of 434.60 g/mol. Its IUPAC name is 2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
PubChem CID101296012
Molecular FormulaC24H34O5S
Molecular Weight434.60 g/mol
Exact Mass434.21
IUPAC Name2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccc(Oc2ccc(O)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-16-22(17-14-20)29-23-18-15-21(25)19-24(23)30(26,27)28/h13-19,25H,2-12H2,1H3,(H,26,27,28)
InChIKeyIPBWHRNMQBIWSC-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

5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101294992
2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid
CID 101291386
2-(4-hydroxyphenoxy)-4-nonylbenzenesulfonic acid
CID 101294205
sodium 4-(4-heptylphenoxy)-3-sulfophenolate
CID 101291809
sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
2-hydroxy-3-(4-tetradecylphenoxy)benzenesulfonic acid
CID 101296988
5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid
CID 101291834
5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296486
3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101295082
5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291746
calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate
CID 101295825

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid?
The IUPAC name of 2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid (CID 101296012) is 2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid.
What is the SMILES notation for 2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid?
The canonical SMILES for 2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid is CCCCCCCCCCCCc1ccc(Oc2ccc(O)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid?
The InChIKey is IPBWHRNMQBIWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-16-22(17-14-20)29-23-18-15-21(25)19-24(23)30(26,27)28/h13-19,25H,2-12H2,1H3,(H,26,27,28).
What are the key properties of 2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid?
2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic 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 2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid is sourced from PubChem (CID 101296012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).