5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid

C25H36O5S — CID 101296418

IUPAC5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCc1cc(Oc2ccccc2)c(O)cc1S(=O)(=O)O
InChIInChI=1S/C25H36O5S/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-19-24(30-22-17-14-12-15-18-22)23(26)20-25(21)31(27,28)29/h12,14-15,17-20,26H,2-11,13,16H2,1H3,(H,27,28,29)
InChIKeyQRAFHZZHQYMUNU-UHFFFAOYSA-N
MW448.63 g/mol
LogP7.28
Rot. Bonds15

About 5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid

5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid (PubChem CID 101296418) has the molecular formula C25H36O5S and a molecular weight of 448.63 g/mol. Its IUPAC name is 5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid.

Molecular Properties

Compound Name5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid
PubChem CID101296418
Molecular FormulaC25H36O5S
Molecular Weight448.63 g/mol
Exact Mass448.23
IUPAC Name5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCc1cc(Oc2ccccc2)c(O)cc1S(=O)(=O)O
InChIInChI=1S/C25H36O5S/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-19-24(30-22-17-14-12-15-18-22)23(26)20-25(21)31(27,28)29/h12,14-15,17-20,26H,2-11,13,16H2,1H3,(H,27,28,29)
InChIKeyQRAFHZZHQYMUNU-UHFFFAOYSA-N
XLogP7.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 57.28
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

2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid
CID 101291180
5-hydroxy-4-phenoxy-2-undecylbenzenesulfonic acid
CID 101295460
4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid
CID 101294163
4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
CID 101303508
potassium 4-nonyl-2-phenoxy-5-sulfophenolate
CID 101294397
4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
CID 101295926
potassium 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934
2-heptyl-5-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291770
2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid
CID 101295440
3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
CID 101294970
2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid
CID 101293697
4-hydroxy-3-phenoxy-5-tridecylbenzenesulfonic acid
CID 101296400

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid?
The IUPAC name of 5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid (CID 101296418) is 5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid.
What is the SMILES notation for 5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid?
The canonical SMILES for 5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid is CCCCCCCCCCCCCc1cc(Oc2ccccc2)c(O)cc1S(=O)(=O)O.
What is the InChIKey of 5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid?
The InChIKey is QRAFHZZHQYMUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5S/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-19-24(30-22-17-14-12-15-18-22)23(26)20-25(21)31(27,28)29/h12,14-15,17-20,26H,2-11,13,16H2,1H3,(H,27,28,29).
What are the key properties of 5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid?
5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid has a molecular weight of 448.63 g/mol, XLogP of 7.28, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid is sourced from PubChem (CID 101296418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).