3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid

C22H30O5S — CID 101295034

IUPAC3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCc1cc(S(=O)(=O)O)ccc1Oc1ccc(O)cc1
InChIInChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-9-10-18-17-21(28(24,25)26)15-16-22(18)27-20-13-11-19(23)12-14-20/h11-17,23H,2-10H2,1H3,(H,24,25,26)
InChIKeyPKNIGQAJLQKWLZ-UHFFFAOYSA-N
MW406.54 g/mol
LogP6.11
Rot. Bonds12

About 3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid

3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid (PubChem CID 101295034) has the molecular formula C22H30O5S and a molecular weight of 406.54 g/mol. Its IUPAC name is 3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid
PubChem CID101295034
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCc1cc(S(=O)(=O)O)ccc1Oc1ccc(O)cc1
InChIInChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-9-10-18-17-21(28(24,25)26)15-16-22(18)27-20-13-11-19(23)12-14-20/h11-17,23H,2-10H2,1H3,(H,24,25,26)
InChIKeyPKNIGQAJLQKWLZ-UHFFFAOYSA-N
XLogP6.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 56.11
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

4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid
CID 101293821
potassium 4-(2-octyl-4-sulfophenoxy)phenolate
CID 101293914
potassium 4-(4-sulfo-2-tridecylphenoxy)phenolate
CID 101296655
3-heptyl-4-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291788
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
potassium 4-(2-octyl-5-sulfophenoxy)phenolate
CID 101293911
5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101294992
4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
CID 101291916
sodium 4-octyl-3-(4-sulfophenoxy)phenolate
CID 101294054
potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate
CID 101296685
3-heptyl-4-hydroxy-5-phenoxybenzenesulfonic acid
CID 101291720

Frequently Asked Questions

What is the IUPAC name of 3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid?
The IUPAC name of 3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid (CID 101295034) is 3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid.
What is the SMILES notation for 3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid?
The canonical SMILES for 3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid is CCCCCCCCCCc1cc(S(=O)(=O)O)ccc1Oc1ccc(O)cc1.
What is the InChIKey of 3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid?
The InChIKey is PKNIGQAJLQKWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-9-10-18-17-21(28(24,25)26)15-16-22(18)27-20-13-11-19(23)12-14-20/h11-17,23H,2-10H2,1H3,(H,24,25,26).
What are the key properties of 3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid?
3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid has a molecular weight of 406.54 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101295034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).