N-anilinohydroxylamine;4-methylbenzenesulfonic acid

C13H16N2O4S — CID 174689874

IUPACN-anilinohydroxylamine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.ONNc1ccccc1
InChIInChI=1S/C7H8O3S.C6H8N2O/c1-6-2-4-7(5-3-6)11(8,9)10;9-8-7-6-4-2-1-3-5-6/h2-5H,1H3,(H,8,9,10);1-5,7-9H
InChIKeyQBTPZHWLVANXQZ-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.23
Rot. Bonds3

About N-anilinohydroxylamine;4-methylbenzenesulfonic acid

N-anilinohydroxylamine;4-methylbenzenesulfonic acid (PubChem CID 174689874) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-anilinohydroxylamine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-anilinohydroxylamine;4-methylbenzenesulfonic acid
PubChem CID174689874
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-anilinohydroxylamine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.ONNc1ccccc1
InChIInChI=1S/C7H8O3S.C6H8N2O/c1-6-2-4-7(5-3-6)11(8,9)10;9-8-7-6-4-2-1-3-5-6/h2-5H,1H3,(H,8,9,10);1-5,7-9H
InChIKeyQBTPZHWLVANXQZ-UHFFFAOYSA-N
XLogP2.23
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-methylbenzenesulfonic acid;hydrobromide
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CID 173313269
CID 6371597
CID 6371597
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CID 87829306
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CID 87973171
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CID 158752448
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
ethene;bis(4-methylbenzenesulfonic acid)
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Frequently Asked Questions

What is the IUPAC name of N-anilinohydroxylamine;4-methylbenzenesulfonic acid?
The IUPAC name of N-anilinohydroxylamine;4-methylbenzenesulfonic acid (CID 174689874) is N-anilinohydroxylamine;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-anilinohydroxylamine;4-methylbenzenesulfonic acid?
The canonical SMILES for N-anilinohydroxylamine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.ONNc1ccccc1.
What is the InChIKey of N-anilinohydroxylamine;4-methylbenzenesulfonic acid?
The InChIKey is QBTPZHWLVANXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H8N2O/c1-6-2-4-7(5-3-6)11(8,9)10;9-8-7-6-4-2-1-3-5-6/h2-5H,1H3,(H,8,9,10);1-5,7-9H.
What are the key properties of N-anilinohydroxylamine;4-methylbenzenesulfonic acid?
N-anilinohydroxylamine;4-methylbenzenesulfonic acid has a molecular weight of 296.35 g/mol, XLogP of 2.23, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-anilinohydroxylamine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 174689874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).