3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid

C24H34O5S — CID 101295978

IUPAC3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCc1cc(Oc2ccccc2O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-21(19-22(18-20)30(26,27)28)29-24-16-13-12-15-23(24)25/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28)
InChIKeyCXOOVLCAKIGTRJ-UHFFFAOYSA-N
MW434.60 g/mol
LogP6.89
Rot. Bonds14

About 3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid

3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid (PubChem CID 101295978) has the molecular formula C24H34O5S and a molecular weight of 434.60 g/mol. Its IUPAC name is 3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid
PubChem CID101295978
Molecular FormulaC24H34O5S
Molecular Weight434.60 g/mol
Exact Mass434.21
IUPAC Name3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCc1cc(Oc2ccccc2O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-21(19-22(18-20)30(26,27)28)29-24-16-13-12-15-23(24)25/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28)
InChIKeyCXOOVLCAKIGTRJ-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-(4-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294229
3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294227
3-(2-decylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101295078
3-hydroxy-5-(2-octylphenoxy)benzenesulfonic acid
CID 101293865
3-hydroxy-5-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296516
3-hydroxy-4-(3-undecylphenoxy)benzenesulfonic acid
CID 101295572
4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291420
3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid
CID 101295590
sodium 4-(3-decyl-5-sulfophenoxy)phenolate
CID 101295021
potassium 3-(3-heptyl-5-sulfophenoxy)phenolate
CID 101291966
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291746

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid?
The IUPAC name of 3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid (CID 101295978) is 3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid.
What is the SMILES notation for 3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid?
The canonical SMILES for 3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid is CCCCCCCCCCCCc1cc(Oc2ccccc2O)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid?
The InChIKey is CXOOVLCAKIGTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-21(19-22(18-20)30(26,27)28)29-24-16-13-12-15-23(24)25/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28).
What are the key properties of 3-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid?
3-dodecyl-5-(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-dodecyl-5-(2-hydroxyphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101295978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).