sodium 2-[4-[(2-hydroxy-5-phenylphenyl)diazenyl]phenoxy]ethyl sulfate

C20H17N2NaO6S — CID 135570805

IUPACsodium 2-[4-[(2-hydroxy-5-phenylphenyl)diazenyl]phenoxy]ethyl sulfate
SMILESO=S(=O)([O-])OCCOc1ccc(/N=N/c2cc(-c3ccccc3)ccc2O)cc1.[Na+]
InChIInChI=1S/C20H18N2O6S.Na/c23-20-11-6-16(15-4-2-1-3-5-15)14-19(20)22-21-17-7-9-18(10-8-17)27-12-13-28-29(24,25)26;/h1-11,14,23H,12-13H2,(H,24,25,26);/q;+1/p-1/b22-21+;
InChIKeyRXWFEYPZHNITEP-QUABFQRHSA-M
MW436.42 g/mol
LogP1.33
Rot. Bonds8

About sodium 2-[4-[(2-hydroxy-5-phenylphenyl)diazenyl]phenoxy]ethyl sulfate

sodium 2-[4-[(2-hydroxy-5-phenylphenyl)diazenyl]phenoxy]ethyl sulfate (PubChem CID 135570805) has the molecular formula C20H17N2NaO6S and a molecular weight of 436.42 g/mol. Its IUPAC name is sodium 2-[4-[(2-hydroxy-5-phenylphenyl)diazenyl]phenoxy]ethyl sulfate.

Molecular Properties

Compound Namesodium 2-[4-[(2-hydroxy-5-phenylphenyl)diazenyl]phenoxy]ethyl sulfate
PubChem CID135570805
Molecular FormulaC20H17N2NaO6S
Molecular Weight436.42 g/mol
Exact Mass436.07
IUPAC Namesodium 2-[4-[(2-hydroxy-5-phenylphenyl)diazenyl]phenoxy]ethyl sulfate
SMILESO=S(=O)([O-])OCCOc1ccc(/N=N/c2cc(-c3ccccc3)ccc2O)cc1.[Na+]
InChIInChI=1S/C20H18N2O6S.Na/c23-20-11-6-16(15-4-2-1-3-5-15)14-19(20)22-21-17-7-9-18(10-8-17)27-12-13-28-29(24,25)26;/h1-11,14,23H,12-13H2,(H,24,25,26);/q;+1/p-1/b22-21+;
InChIKeyRXWFEYPZHNITEP-QUABFQRHSA-M
XLogP1.33
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[(2-hydroxy-5-phenylphenyl)diazenyl]phenoxy]ethyl sulfate?
The IUPAC name of sodium 2-[4-[(2-hydroxy-5-phenylphenyl)diazenyl]phenoxy]ethyl sulfate (CID 135570805) is sodium 2-[4-[(2-hydroxy-5-phenylphenyl)diazenyl]phenoxy]ethyl sulfate.
What is the SMILES notation for sodium 2-[4-[(2-hydroxy-5-phenylphenyl)diazenyl]phenoxy]ethyl sulfate?
The canonical SMILES for sodium 2-[4-[(2-hydroxy-5-phenylphenyl)diazenyl]phenoxy]ethyl sulfate is O=S(=O)([O-])OCCOc1ccc(/N=N/c2cc(-c3ccccc3)ccc2O)cc1.[Na+].
What is the InChIKey of sodium 2-[4-[(2-hydroxy-5-phenylphenyl)diazenyl]phenoxy]ethyl sulfate?
The InChIKey is RXWFEYPZHNITEP-QUABFQRHSA-M. The full InChI is InChI=1S/C20H18N2O6S.Na/c23-20-11-6-16(15-4-2-1-3-5-15)14-19(20)22-21-17-7-9-18(10-8-17)27-12-13-28-29(24,25)26;/h1-11,14,23H,12-13H2,(H,24,25,26);/q;+1/p-1/b22-21+;.
What are the key properties of sodium 2-[4-[(2-hydroxy-5-phenylphenyl)diazenyl]phenoxy]ethyl sulfate?
sodium 2-[4-[(2-hydroxy-5-phenylphenyl)diazenyl]phenoxy]ethyl sulfate has a molecular weight of 436.42 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[(2-hydroxy-5-phenylphenyl)diazenyl]phenoxy]ethyl sulfate is sourced from PubChem (CID 135570805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).