3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid

C20H26O5S — CID 101294011

IUPAC3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid
SMILESCCCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2)c1O
InChIInChI=1S/C20H26O5S/c1-2-3-4-5-6-7-10-16-11-8-14-19(20(16)21)25-17-12-9-13-18(15-17)26(22,23)24/h8-9,11-15,21H,2-7,10H2,1H3,(H,22,23,24)
InChIKeyYLHNKUPEIWLLRK-UHFFFAOYSA-N
MW378.49 g/mol
LogP5.33
Rot. Bonds10

About 3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid

3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid (PubChem CID 101294011) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is 3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid
PubChem CID101294011
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid
SMILESCCCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2)c1O
InChIInChI=1S/C20H26O5S/c1-2-3-4-5-6-7-10-16-11-8-14-19(20(16)21)25-17-12-9-13-18(15-17)26(22,23)24/h8-9,11-15,21H,2-7,10H2,1H3,(H,22,23,24)
InChIKeyYLHNKUPEIWLLRK-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

3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101291492
3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295104
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-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid?
The IUPAC name of 3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid (CID 101294011) is 3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid.
What is the SMILES notation for 3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid?
The canonical SMILES for 3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid is CCCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2)c1O.
What is the InChIKey of 3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid?
The InChIKey is YLHNKUPEIWLLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5S/c1-2-3-4-5-6-7-10-16-11-8-14-19(20(16)21)25-17-12-9-13-18(15-17)26(22,23)24/h8-9,11-15,21H,2-7,10H2,1H3,(H,22,23,24).
What are the key properties of 3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid?
3-(2-hydroxy-3-octylphenoxy)benzenesulfonic 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-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101294011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).