2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid

C24H34O5S — CID 101296002

IUPAC2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccccc1Oc1cccc(O)c1S(=O)(=O)O
InChIInChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-12-13-18-22(20)29-23-19-14-17-21(25)24(23)30(26,27)28/h12-14,16-19,25H,2-11,15H2,1H3,(H,26,27,28)
InChIKeySHCCYKWPSPAERN-UHFFFAOYSA-N
MW434.60 g/mol
LogP6.89
Rot. Bonds14

About 2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid

2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid (PubChem CID 101296002) has the molecular formula C24H34O5S and a molecular weight of 434.60 g/mol. Its IUPAC name is 2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid
PubChem CID101296002
Molecular FormulaC24H34O5S
Molecular Weight434.60 g/mol
Exact Mass434.21
IUPAC Name2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccccc1Oc1cccc(O)c1S(=O)(=O)O
InChIInChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-12-13-18-22(20)29-23-19-14-17-21(25)24(23)30(26,27)28/h12-14,16-19,25H,2-11,15H2,1H3,(H,26,27,28)
InChIKeySHCCYKWPSPAERN-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

calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate
CID 101291459
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
2-dodecyl-6-hydroxybenzenesulfonic acid
CID 23044763
2-(2-dodecylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101296020
potassium 2-(3-octyl-2-sulfophenoxy)phenolate
CID 101293888
2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid
CID 101303574
calcium;2-(2-hydroxyphenoxy)-6-octylbenzenesulfonic acid;2-octyl-6-(2-oxidophenoxy)benzenesulfonate
CID 101293948
sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
CID 5463920
5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296486
2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295102
2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid
CID 101297014
2-hydroxy-4-(2-undecylphenoxy)benzenesulfonic acid
CID 101295576

Frequently Asked Questions

What is the IUPAC name of 2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid?
The IUPAC name of 2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid (CID 101296002) is 2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid.
What is the SMILES notation for 2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid?
The canonical SMILES for 2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid is CCCCCCCCCCCCc1ccccc1Oc1cccc(O)c1S(=O)(=O)O.
What is the InChIKey of 2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid?
The InChIKey is SHCCYKWPSPAERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-12-13-18-22(20)29-23-19-14-17-21(25)24(23)30(26,27)28/h12-14,16-19,25H,2-11,15H2,1H3,(H,26,27,28).
What are the key properties of 2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid?
2-(2-dodecylphenoxy)-6-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-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid is sourced from PubChem (CID 101296002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).