3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid

C23H32O5S — CID 101295590

IUPAC3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)O)c2)c(O)c1
InChIInChI=1S/C23H32O5S/c1-2-3-4-5-6-7-8-9-10-12-19-15-16-23(22(24)17-19)28-20-13-11-14-21(18-20)29(25,26)27/h11,13-18,24H,2-10,12H2,1H3,(H,25,26,27)
InChIKeyNTDXHEKWNYGERQ-UHFFFAOYSA-N
MW420.57 g/mol
LogP6.50
Rot. Bonds13

About 3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid

3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid (PubChem CID 101295590) has the molecular formula C23H32O5S and a molecular weight of 420.57 g/mol. Its IUPAC name is 3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid
PubChem CID101295590
Molecular FormulaC23H32O5S
Molecular Weight420.57 g/mol
Exact Mass420.20
IUPAC Name3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)O)c2)c(O)c1
InChIInChI=1S/C23H32O5S/c1-2-3-4-5-6-7-8-9-10-12-19-15-16-23(22(24)17-19)28-20-13-11-14-21(18-20)29(25,26)27/h11,13-18,24H,2-10,12H2,1H3,(H,25,26,27)
InChIKeyNTDXHEKWNYGERQ-UHFFFAOYSA-N
XLogP6.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 56.50
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-hydroxy-4-(3-undecylphenoxy)benzenesulfonic acid
CID 101295572
4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291420
calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
CID 101295855
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
sodium 4-decyl-2-(3-sulfophenoxy)phenolate
CID 101295115
potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297181
calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate
CID 101296821
sodium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296529
potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296684
sodium 2-(3-nonylphenoxy)-5-sulfophenolate
CID 101294298
potassium 2-(3-dodecylphenoxy)-5-sulfophenolate
CID 101296206
3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101291492

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid?
The IUPAC name of 3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid (CID 101295590) is 3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid.
What is the SMILES notation for 3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid?
The canonical SMILES for 3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid is CCCCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)O)c2)c(O)c1.
What is the InChIKey of 3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid?
The InChIKey is NTDXHEKWNYGERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5S/c1-2-3-4-5-6-7-8-9-10-12-19-15-16-23(22(24)17-19)28-20-13-11-14-21(18-20)29(25,26)27/h11,13-18,24H,2-10,12H2,1H3,(H,25,26,27).
What are the key properties of 3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid?
3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid has a molecular weight of 420.57 g/mol, XLogP of 6.50, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101295590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).