2-[[4-[[hydroxy(oxido)amino]methyl]phenyl]diazenyl]-4-methylsulfonylphenol

C14H14N3O5S- — CID 163585792

IUPAC2-[[4-[[hydroxy(oxido)amino]methyl]phenyl]diazenyl]-4-methylsulfonylphenol
SMILESCS(=O)(=O)c1ccc(O)c(/N=N/c2ccc(CN([O-])O)cc2)c1
InChIInChI=1S/C14H14N3O5S/c1-23(21,22)12-6-7-14(18)13(8-12)16-15-11-4-2-10(3-5-11)9-17(19)20/h2-8,18-19H,9H2,1H3/q-1/b16-15+
InChIKeyIBVSAQJYSUMERQ-FOCLMDBBSA-N
MW336.35 g/mol
LogP2.90
Rot. Bonds5

About 2-[[4-[[hydroxy(oxido)amino]methyl]phenyl]diazenyl]-4-methylsulfonylphenol

2-[[4-[[hydroxy(oxido)amino]methyl]phenyl]diazenyl]-4-methylsulfonylphenol (PubChem CID 163585792) has the molecular formula C14H14N3O5S- and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[[4-[[hydroxy(oxido)amino]methyl]phenyl]diazenyl]-4-methylsulfonylphenol.

Molecular Properties

Compound Name2-[[4-[[hydroxy(oxido)amino]methyl]phenyl]diazenyl]-4-methylsulfonylphenol
PubChem CID163585792
Molecular FormulaC14H14N3O5S-
Molecular Weight336.35 g/mol
Exact Mass336.07
IUPAC Name2-[[4-[[hydroxy(oxido)amino]methyl]phenyl]diazenyl]-4-methylsulfonylphenol
SMILESCS(=O)(=O)c1ccc(O)c(/N=N/c2ccc(CN([O-])O)cc2)c1
InChIInChI=1S/C14H14N3O5S/c1-23(21,22)12-6-7-14(18)13(8-12)16-15-11-4-2-10(3-5-11)9-17(19)20/h2-8,18-19H,9H2,1H3/q-1/b16-15+
InChIKeyIBVSAQJYSUMERQ-FOCLMDBBSA-N
XLogP2.90
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[hydroxy(oxido)amino]methyl]phenyl]diazenyl]-4-methylsulfonylphenol?
The IUPAC name of 2-[[4-[[hydroxy(oxido)amino]methyl]phenyl]diazenyl]-4-methylsulfonylphenol (CID 163585792) is 2-[[4-[[hydroxy(oxido)amino]methyl]phenyl]diazenyl]-4-methylsulfonylphenol.
What is the SMILES notation for 2-[[4-[[hydroxy(oxido)amino]methyl]phenyl]diazenyl]-4-methylsulfonylphenol?
The canonical SMILES for 2-[[4-[[hydroxy(oxido)amino]methyl]phenyl]diazenyl]-4-methylsulfonylphenol is CS(=O)(=O)c1ccc(O)c(/N=N/c2ccc(CN([O-])O)cc2)c1.
What is the InChIKey of 2-[[4-[[hydroxy(oxido)amino]methyl]phenyl]diazenyl]-4-methylsulfonylphenol?
The InChIKey is IBVSAQJYSUMERQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H14N3O5S/c1-23(21,22)12-6-7-14(18)13(8-12)16-15-11-4-2-10(3-5-11)9-17(19)20/h2-8,18-19H,9H2,1H3/q-1/b16-15+.
What are the key properties of 2-[[4-[[hydroxy(oxido)amino]methyl]phenyl]diazenyl]-4-methylsulfonylphenol?
2-[[4-[[hydroxy(oxido)amino]methyl]phenyl]diazenyl]-4-methylsulfonylphenol has a molecular weight of 336.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[hydroxy(oxido)amino]methyl]phenyl]diazenyl]-4-methylsulfonylphenol is sourced from PubChem (CID 163585792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).