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

C20H26O5S — CID 101293797

IUPAC3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid
SMILESCCCCCCCCc1c(Oc2ccc(O)cc2)cccc1S(=O)(=O)O
InChIInChI=1S/C20H26O5S/c1-2-3-4-5-6-7-9-18-19(10-8-11-20(18)26(22,23)24)25-17-14-12-16(21)13-15-17/h8,10-15,21H,2-7,9H2,1H3,(H,22,23,24)
InChIKeyIRHSBNOTIYPIDD-UHFFFAOYSA-N
MW378.49 g/mol
LogP5.33
Rot. Bonds10

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

3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid (PubChem CID 101293797) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is 3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid
PubChem CID101293797
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid
SMILESCCCCCCCCc1c(Oc2ccc(O)cc2)cccc1S(=O)(=O)O
InChIInChI=1S/C20H26O5S/c1-2-3-4-5-6-7-9-18-19(10-8-11-20(18)26(22,23)24)25-17-14-12-16(21)13-15-17/h8,10-15,21H,2-7,9H2,1H3,(H,22,23,24)
InChIKeyIRHSBNOTIYPIDD-UHFFFAOYSA-N
XLogP5.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 55.33
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

sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate
CID 101296927
potassium 4-(2-heptyl-3-sulfophenoxy)phenolate
CID 101291961
2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
CID 20849309
2-hydroxy-3-(4-tetradecylphenoxy)benzenesulfonic acid
CID 101296988
3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101291762
3-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101295004
sodium 3-(2-octyl-3-sulfophenoxy)phenolate
CID 101293794
2-(4-hydroxyphenoxy)-4-nonylbenzenesulfonic acid
CID 101294205
5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101294992
calcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101291352
calcium;2-decyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101295324
3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
CID 101294970

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid?
The IUPAC name of 3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid (CID 101293797) is 3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid.
What is the SMILES notation for 3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid?
The canonical SMILES for 3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid is CCCCCCCCc1c(Oc2ccc(O)cc2)cccc1S(=O)(=O)O.
What is the InChIKey of 3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid?
The InChIKey is IRHSBNOTIYPIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5S/c1-2-3-4-5-6-7-9-18-19(10-8-11-20(18)26(22,23)24)25-17-14-12-16(21)13-15-17/h8,10-15,21H,2-7,9H2,1H3,(H,22,23,24).
What are the key properties of 3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid?
3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid has a molecular weight of 378.49 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid is sourced from PubChem (CID 101293797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).