3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid

C22H30O5S — CID 101295104

IUPAC3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2)c1O
InChIInChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-9-12-18-13-10-16-21(22(18)23)27-19-14-11-15-20(17-19)28(24,25)26/h10-11,13-17,23H,2-9,12H2,1H3,(H,24,25,26)
InChIKeyIYWCHGUANMUMGO-UHFFFAOYSA-N
MW406.54 g/mol
LogP6.11
Rot. Bonds12

About 3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid

3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid (PubChem CID 101295104) has the molecular formula C22H30O5S and a molecular weight of 406.54 g/mol. Its IUPAC name is 3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
PubChem CID101295104
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2)c1O
InChIInChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-9-12-18-13-10-16-21(22(18)23)27-19-14-11-15-20(17-19)28(24,25)26/h10-11,13-17,23H,2-9,12H2,1H3,(H,24,25,26)
InChIKeyIYWCHGUANMUMGO-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

3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101291492
3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid
CID 101294011
3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101296064
sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate
CID 101296063
potassium 3-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297186
3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid
CID 101295590
potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate
CID 101297183
3-heptyl-4-hydroxy-5-phenoxybenzenesulfonic acid
CID 101291720
4-hydroxy-3-phenoxy-5-tridecylbenzenesulfonic acid
CID 101296400
2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295102
potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate
CID 101296219
3-hydroxy-5-(2-octylphenoxy)benzenesulfonic acid
CID 101293865

Frequently Asked Questions

What is the IUPAC name of 3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid?
The IUPAC name of 3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid (CID 101295104) is 3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid.
What is the SMILES notation for 3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid?
The canonical SMILES for 3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid is CCCCCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2)c1O.
What is the InChIKey of 3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid?
The InChIKey is IYWCHGUANMUMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-9-12-18-13-10-16-21(22(18)23)27-19-14-11-15-20(17-19)28(24,25)26/h10-11,13-17,23H,2-9,12H2,1H3,(H,24,25,26).
What are the key properties of 3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid?
3-(3-decyl-2-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-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101295104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).