N-phenylaniline;sulfuric acid

C12H13NO4S — CID 11486

IUPACN-phenylaniline;sulfuric acid
SMILESO=S(=O)(O)O.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.H2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(2,3)4/h1-10,13H;(H2,1,2,3,4)
InChIKeyIPZMDJYHJNHGML-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.78
Rot. Bonds2

About N-phenylaniline;sulfuric acid

N-phenylaniline;sulfuric acid (PubChem CID 11486) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is N-phenylaniline;sulfuric acid.

Molecular Properties

Compound NameN-phenylaniline;sulfuric acid
PubChem CID11486
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC NameN-phenylaniline;sulfuric acid
SMILESO=S(=O)(O)O.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.H2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(2,3)4/h1-10,13H;(H2,1,2,3,4)
InChIKeyIPZMDJYHJNHGML-UHFFFAOYSA-N
XLogP2.78
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibismuth;N-phenylaniline;trisulfate
CID 174856272
azane;N-phenylaniline
CID 67074378
dihydroxy(oxo)phosphanium;N-phenylaniline
CID 174642571
hydroxylamine;phenylhydrazine;sulfuric acid
CID 163968369
anthracene-9,10-dione;bis(N-phenylaniline)
CID 174974438
phenylsulfamic acid
CID 160771078
hydrazine;N-phenylaniline
CID 159755629
diamino sulfate;N-phenylaniline
CID 21071865
bis(N-ethylaniline);sulfuric acid
CID 172710683
dipotassium;hydride;N-methylaniline;sulfuric acid;hydroiodide
CID 173287773
CID 50987199
CID 50987199
tris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane
CID 175486042

Frequently Asked Questions

What is the IUPAC name of N-phenylaniline;sulfuric acid?
The IUPAC name of N-phenylaniline;sulfuric acid (CID 11486) is N-phenylaniline;sulfuric acid.
What is the SMILES notation for N-phenylaniline;sulfuric acid?
The canonical SMILES for N-phenylaniline;sulfuric acid is O=S(=O)(O)O.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of N-phenylaniline;sulfuric acid?
The InChIKey is IPZMDJYHJNHGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.H2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(2,3)4/h1-10,13H;(H2,1,2,3,4).
What are the key properties of N-phenylaniline;sulfuric acid?
N-phenylaniline;sulfuric acid has a molecular weight of 267.31 g/mol, XLogP of 2.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylaniline;sulfuric acid is sourced from PubChem (CID 11486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).