4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid

C24H20N2O8S2 — CID 141184916

IUPAC4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(ONc2ccc(-c3ccc(NOc4ccc(S(=O)(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C24H20N2O8S2/c27-35(28,29)23-13-9-21(10-14-23)33-25-19-5-1-17(2-6-19)18-3-7-20(8-4-18)26-34-22-11-15-24(16-12-22)36(30,31)32/h1-16,25-26H,(H,27,28,29)(H,30,31,32)
InChIKeyOCMHBTKQCLQRRL-UHFFFAOYSA-N
MW528.56 g/mol
LogP4.66
Rot. Bonds9

About 4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid

4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid (PubChem CID 141184916) has the molecular formula C24H20N2O8S2 and a molecular weight of 528.56 g/mol. Its IUPAC name is 4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid
PubChem CID141184916
Molecular FormulaC24H20N2O8S2
Molecular Weight528.56 g/mol
Exact Mass528.07
IUPAC Name4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(ONc2ccc(-c3ccc(NOc4ccc(S(=O)(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C24H20N2O8S2/c27-35(28,29)23-13-9-21(10-14-23)33-25-19-5-1-17(2-6-19)18-3-7-20(8-4-18)26-34-22-11-15-24(16-12-22)36(30,31)32/h1-16,25-26H,(H,27,28,29)(H,30,31,32)
InChIKeyOCMHBTKQCLQRRL-UHFFFAOYSA-N
XLogP4.66
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-(4-ethoxyphenyl)benzenesulfonic acid
CID 87969611
4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid
CID 90200210
4-(4-sulfophenyl)benzenesulfonic acid;urea
CID 158180603
4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid
CID 15965643
4-ethoxybenzenesulfonic acid
CID 7013020
calcium;hydride;4-phenylbenzenesulfonic acid
CID 173436873
(4-sulfoanilino)azanium chloride
CID 11172143
4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
CID 57218544
sodium;hydride;4-(4-hydroxyphenyl)benzenesulfonic acid
CID 173457046
CID 171608358
CID 171608358

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid?
The IUPAC name of 4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid (CID 141184916) is 4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid.
What is the SMILES notation for 4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid?
The canonical SMILES for 4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid is O=S(=O)(O)c1ccc(ONc2ccc(-c3ccc(NOc4ccc(S(=O)(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid?
The InChIKey is OCMHBTKQCLQRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O8S2/c27-35(28,29)23-13-9-21(10-14-23)33-25-19-5-1-17(2-6-19)18-3-7-20(8-4-18)26-34-22-11-15-24(16-12-22)36(30,31)32/h1-16,25-26H,(H,27,28,29)(H,30,31,32).
What are the key properties of 4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid?
4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid has a molecular weight of 528.56 g/mol, XLogP of 4.66, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid is sourced from PubChem (CID 141184916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).