4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid

C23H32O5S — CID 101295518

IUPAC4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid
SMILESCCCCCCCCCCCc1cc(Oc2cccc(O)c2)ccc1S(=O)(=O)O
InChIInChI=1S/C23H32O5S/c1-2-3-4-5-6-7-8-9-10-12-19-17-22(15-16-23(19)29(25,26)27)28-21-14-11-13-20(24)18-21/h11,13-18,24H,2-10,12H2,1H3,(H,25,26,27)
InChIKeyPAVJWCWATILSFC-UHFFFAOYSA-N
MW420.57 g/mol
LogP6.50
Rot. Bonds13

About 4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid

4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid (PubChem CID 101295518) has the molecular formula C23H32O5S and a molecular weight of 420.57 g/mol. Its IUPAC name is 4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid
PubChem CID101295518
Molecular FormulaC23H32O5S
Molecular Weight420.57 g/mol
Exact Mass420.20
IUPAC Name4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid
SMILESCCCCCCCCCCCc1cc(Oc2cccc(O)c2)ccc1S(=O)(=O)O
InChIInChI=1S/C23H32O5S/c1-2-3-4-5-6-7-8-9-10-12-19-17-22(15-16-23(19)29(25,26)27)28-21-14-11-13-20(24)18-21/h11,13-18,24H,2-10,12H2,1H3,(H,25,26,27)
InChIKeyPAVJWCWATILSFC-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

azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid
CID 170845308
2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390
calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101293964
sodium 2-(3-heptyl-4-sulfophenoxy)phenolate
CID 101291793
sodium 2-(4-sulfo-3-undecylphenoxy)phenolate
CID 101295515
2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid
CID 101297014
3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294227
2-hydroxy-4-(2-undecylphenoxy)benzenesulfonic acid
CID 101295576
2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid
CID 101295440
3-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101295004
3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101291762
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid?
The IUPAC name of 4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid (CID 101295518) is 4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid.
What is the SMILES notation for 4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid?
The canonical SMILES for 4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid is CCCCCCCCCCCc1cc(Oc2cccc(O)c2)ccc1S(=O)(=O)O.
What is the InChIKey of 4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid?
The InChIKey is PAVJWCWATILSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5S/c1-2-3-4-5-6-7-8-9-10-12-19-17-22(15-16-23(19)29(25,26)27)28-21-14-11-13-20(24)18-21/h11,13-18,24H,2-10,12H2,1H3,(H,25,26,27).
What are the key properties of 4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid?
4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic 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 4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid is sourced from PubChem (CID 101295518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).