2-hydroxy-3,4-di(nonyl)benzenesulfonic acid

C24H42O4S — CID 21118824

IUPAC2-hydroxy-3,4-di(nonyl)benzenesulfonic acid
SMILESCCCCCCCCCc1ccc(S(=O)(=O)O)c(O)c1CCCCCCCCC
InChIInChI=1S/C24H42O4S/c1-3-5-7-9-11-13-15-17-21-19-20-23(29(26,27)28)24(25)22(21)18-16-14-12-10-8-6-4-2/h19-20,25H,3-18H2,1-2H3,(H,26,27,28)
InChIKeyZPAOFJRSHDHADM-UHFFFAOYSA-N
MW426.66 g/mol
LogP7.23
Rot. Bonds17

About 2-hydroxy-3,4-di(nonyl)benzenesulfonic acid

2-hydroxy-3,4-di(nonyl)benzenesulfonic acid (PubChem CID 21118824) has the molecular formula C24H42O4S and a molecular weight of 426.66 g/mol. Its IUPAC name is 2-hydroxy-3,4-di(nonyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3,4-di(nonyl)benzenesulfonic acid
PubChem CID21118824
Molecular FormulaC24H42O4S
Molecular Weight426.66 g/mol
Exact Mass426.28
IUPAC Name2-hydroxy-3,4-di(nonyl)benzenesulfonic acid
SMILESCCCCCCCCCc1ccc(S(=O)(=O)O)c(O)c1CCCCCCCCC
InChIInChI=1S/C24H42O4S/c1-3-5-7-9-11-13-15-17-21-19-20-23(29(26,27)28)24(25)22(21)18-16-14-12-10-8-6-4-2/h19-20,25H,3-18H2,1-2H3,(H,26,27,28)
InChIKeyZPAOFJRSHDHADM-UHFFFAOYSA-N
XLogP7.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.66
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-hydroxy-3,4-di(nonyl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,4-di(nonyl)benzenesulfonic acid?
The IUPAC name of 2-hydroxy-3,4-di(nonyl)benzenesulfonic acid (CID 21118824) is 2-hydroxy-3,4-di(nonyl)benzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-3,4-di(nonyl)benzenesulfonic acid?
The canonical SMILES for 2-hydroxy-3,4-di(nonyl)benzenesulfonic acid is CCCCCCCCCc1ccc(S(=O)(=O)O)c(O)c1CCCCCCCCC.
What is the InChIKey of 2-hydroxy-3,4-di(nonyl)benzenesulfonic acid?
The InChIKey is ZPAOFJRSHDHADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4S/c1-3-5-7-9-11-13-15-17-21-19-20-23(29(26,27)28)24(25)22(21)18-16-14-12-10-8-6-4-2/h19-20,25H,3-18H2,1-2H3,(H,26,27,28).
What are the key properties of 2-hydroxy-3,4-di(nonyl)benzenesulfonic acid?
2-hydroxy-3,4-di(nonyl)benzenesulfonic acid has a molecular weight of 426.66 g/mol, XLogP of 7.23, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,4-di(nonyl)benzenesulfonic acid is sourced from PubChem (CID 21118824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).