4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid

C21H28O5S — CID 101294163

IUPAC4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid
SMILESCCCCCCCCCc1cc(O)c(Oc2ccccc2)cc1S(=O)(=O)O
InChIInChI=1S/C21H28O5S/c1-2-3-4-5-6-7-9-12-17-15-19(22)20(16-21(17)27(23,24)25)26-18-13-10-8-11-14-18/h8,10-11,13-16,22H,2-7,9,12H2,1H3,(H,23,24,25)
InChIKeyCVTMRETXOZUFDM-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.72
Rot. Bonds11

About 4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid

4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid (PubChem CID 101294163) has the molecular formula C21H28O5S and a molecular weight of 392.52 g/mol. Its IUPAC name is 4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid
PubChem CID101294163
Molecular FormulaC21H28O5S
Molecular Weight392.52 g/mol
Exact Mass392.17
IUPAC Name4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid
SMILESCCCCCCCCCc1cc(O)c(Oc2ccccc2)cc1S(=O)(=O)O
InChIInChI=1S/C21H28O5S/c1-2-3-4-5-6-7-9-12-17-15-19(22)20(16-21(17)27(23,24)25)26-18-13-10-8-11-14-18/h8,10-11,13-16,22H,2-7,9,12H2,1H3,(H,23,24,25)
InChIKeyCVTMRETXOZUFDM-UHFFFAOYSA-N
XLogP5.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.72
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
5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid
CID 101296418
4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
CID 101295926
4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
CID 101303508
potassium 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934
potassium 4-nonyl-2-phenoxy-5-sulfophenolate
CID 101294397
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 4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid?
The IUPAC name of 4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid (CID 101294163) is 4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid?
The canonical SMILES for 4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid is CCCCCCCCCc1cc(O)c(Oc2ccccc2)cc1S(=O)(=O)O.
What is the InChIKey of 4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid?
The InChIKey is CVTMRETXOZUFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5S/c1-2-3-4-5-6-7-9-12-17-15-19(22)20(16-21(17)27(23,24)25)26-18-13-10-8-11-14-18/h8,10-11,13-16,22H,2-7,9,12H2,1H3,(H,23,24,25).
What are the key properties of 4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid?
4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid has a molecular weight of 392.52 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid is sourced from PubChem (CID 101294163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).