3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid

C24H34O5S — CID 101296064

IUPAC3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2)c1O
InChIInChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-18-23(24(20)25)29-21-16-13-17-22(19-21)30(26,27)28/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28)
InChIKeyFLGZSIDNTBAPCZ-UHFFFAOYSA-N
MW434.60 g/mol
LogP6.89
Rot. Bonds14

About 3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid

3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid (PubChem CID 101296064) has the molecular formula C24H34O5S and a molecular weight of 434.60 g/mol. Its IUPAC name is 3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid
PubChem CID101296064
Molecular FormulaC24H34O5S
Molecular Weight434.60 g/mol
Exact Mass434.21
IUPAC Name3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2)c1O
InChIInChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-18-23(24(20)25)29-21-16-13-17-22(19-21)30(26,27)28/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28)
InChIKeyFLGZSIDNTBAPCZ-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

3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101291492
3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295104
3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid
CID 101294011
sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate
CID 101296063
potassium 3-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297186
3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid
CID 101295590
potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate
CID 101297183
4-hydroxy-3-phenoxy-5-tridecylbenzenesulfonic acid
CID 101296400
3-heptyl-4-hydroxy-5-phenoxybenzenesulfonic acid
CID 101291720
2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295102
potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate
CID 101296219
3-hydroxy-5-(2-octylphenoxy)benzenesulfonic acid
CID 101293865

Frequently Asked Questions

What is the IUPAC name of 3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid?
The IUPAC name of 3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid (CID 101296064) is 3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid.
What is the SMILES notation for 3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid?
The canonical SMILES for 3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid is CCCCCCCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2)c1O.
What is the InChIKey of 3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid?
The InChIKey is FLGZSIDNTBAPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-18-23(24(20)25)29-21-16-13-17-22(19-21)30(26,27)28/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28).
What are the key properties of 3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid?
3-(3-dodecyl-2-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 3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101296064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).