4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid

C27H40N2O4S — CID 136827496

IUPAC4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCc1cc(O)ccc1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H40N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-22-25(30)18-21-27(23)29-28-24-16-19-26(20-17-24)34(31,32)33/h16-22,30H,2-15H2,1H3,(H,31,32,33)/b29-28+
InChIKeyZJZLMJPPRXPGEA-ZQHSETAFSA-N
MW488.69 g/mol
LogP8.69
Rot. Bonds17

About 4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid

4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid (PubChem CID 136827496) has the molecular formula C27H40N2O4S and a molecular weight of 488.69 g/mol. Its IUPAC name is 4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid
PubChem CID136827496
Molecular FormulaC27H40N2O4S
Molecular Weight488.69 g/mol
Exact Mass488.27
IUPAC Name4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCc1cc(O)ccc1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H40N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-22-25(30)18-21-27(23)29-28-24-16-19-26(20-17-24)34(31,32)33/h16-22,30H,2-15H2,1H3,(H,31,32,33)/b29-28+
InChIKeyZJZLMJPPRXPGEA-ZQHSETAFSA-N
XLogP8.69
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.69
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390
4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol
CID 136771628
4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
CID 100963290
4-[[2,4-dihydroxy-5-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136679511
4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
CID 70568956
CID 70568956
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-heptacosylbenzenesulfonic acid
CID 101306334
4-pentatetracontylbenzenesulfonic acid
CID 101306652
CID 70369806
CID 70369806
3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101295034
4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid
CID 101293821

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid (CID 136827496) is 4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid is CCCCCCCCCCCCCCCc1cc(O)ccc1/N=N/c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid?
The InChIKey is ZJZLMJPPRXPGEA-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H40N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-22-25(30)18-21-27(23)29-28-24-16-19-26(20-17-24)34(31,32)33/h16-22,30H,2-15H2,1H3,(H,31,32,33)/b29-28+.
What are the key properties of 4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid?
4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid has a molecular weight of 488.69 g/mol, XLogP of 8.69, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136827496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).