4-[(4-amino-2-fluoro-5-methylphenyl)diazenyl]benzenesulfinate

C13H11FN3O2S- — CID 90698319

IUPAC4-[(4-amino-2-fluoro-5-methylphenyl)diazenyl]benzenesulfinate
SMILESCc1cc(/N=N/c2ccc(S(=O)[O-])cc2)c(F)cc1N
InChIInChI=1S/C13H12FN3O2S/c1-8-6-13(11(14)7-12(8)15)17-16-9-2-4-10(5-3-9)20(18)19/h2-7H,15H2,1H3,(H,18,19)/p-1/b17-16+
InChIKeyXHWICTSQMQECDG-WUKNDPDISA-M
MW292.31 g/mol
LogP3.37
Rot. Bonds3

About 4-[(4-amino-2-fluoro-5-methylphenyl)diazenyl]benzenesulfinate

4-[(4-amino-2-fluoro-5-methylphenyl)diazenyl]benzenesulfinate (PubChem CID 90698319) has the molecular formula C13H11FN3O2S- and a molecular weight of 292.31 g/mol. Its IUPAC name is 4-[(4-amino-2-fluoro-5-methylphenyl)diazenyl]benzenesulfinate.

Molecular Properties

Compound Name4-[(4-amino-2-fluoro-5-methylphenyl)diazenyl]benzenesulfinate
PubChem CID90698319
Molecular FormulaC13H11FN3O2S-
Molecular Weight292.31 g/mol
Exact Mass292.06
IUPAC Name4-[(4-amino-2-fluoro-5-methylphenyl)diazenyl]benzenesulfinate
SMILESCc1cc(/N=N/c2ccc(S(=O)[O-])cc2)c(F)cc1N
InChIInChI=1S/C13H12FN3O2S/c1-8-6-13(11(14)7-12(8)15)17-16-9-2-4-10(5-3-9)20(18)19/h2-7H,15H2,1H3,(H,18,19)/p-1/b17-16+
InChIKeyXHWICTSQMQECDG-WUKNDPDISA-M
XLogP3.37
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-fluoro-5-methylphenyl)diazenyl]benzenesulfinate?
The IUPAC name of 4-[(4-amino-2-fluoro-5-methylphenyl)diazenyl]benzenesulfinate (CID 90698319) is 4-[(4-amino-2-fluoro-5-methylphenyl)diazenyl]benzenesulfinate.
What is the SMILES notation for 4-[(4-amino-2-fluoro-5-methylphenyl)diazenyl]benzenesulfinate?
The canonical SMILES for 4-[(4-amino-2-fluoro-5-methylphenyl)diazenyl]benzenesulfinate is Cc1cc(/N=N/c2ccc(S(=O)[O-])cc2)c(F)cc1N.
What is the InChIKey of 4-[(4-amino-2-fluoro-5-methylphenyl)diazenyl]benzenesulfinate?
The InChIKey is XHWICTSQMQECDG-WUKNDPDISA-M. The full InChI is InChI=1S/C13H12FN3O2S/c1-8-6-13(11(14)7-12(8)15)17-16-9-2-4-10(5-3-9)20(18)19/h2-7H,15H2,1H3,(H,18,19)/p-1/b17-16+.
What are the key properties of 4-[(4-amino-2-fluoro-5-methylphenyl)diazenyl]benzenesulfinate?
4-[(4-amino-2-fluoro-5-methylphenyl)diazenyl]benzenesulfinate has a molecular weight of 292.31 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-fluoro-5-methylphenyl)diazenyl]benzenesulfinate is sourced from PubChem (CID 90698319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).