bis(4-aminophenyl) sulfate

C12H12N2O4S — CID 18409999

IUPACbis(4-aminophenyl) sulfate
SMILESNc1ccc(OS(=O)(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C12H12N2O4S/c13-9-1-5-11(6-2-9)17-19(15,16)18-12-7-3-10(14)4-8-12/h1-8H,13-14H2
InChIKeyBZNLEPSVOGWFFQ-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.55
Rot. Bonds4

About bis(4-aminophenyl) sulfate

bis(4-aminophenyl) sulfate (PubChem CID 18409999) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is bis(4-aminophenyl) sulfate.

Molecular Properties

Compound Namebis(4-aminophenyl) sulfate
PubChem CID18409999
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Namebis(4-aminophenyl) sulfate
SMILESNc1ccc(OS(=O)(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C12H12N2O4S/c13-9-1-5-11(6-2-9)17-19(15,16)18-12-7-3-10(14)4-8-12/h1-8H,13-14H2
InChIKeyBZNLEPSVOGWFFQ-UHFFFAOYSA-N
XLogP1.55
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-aminophenyl) sulfate?
The IUPAC name of bis(4-aminophenyl) sulfate (CID 18409999) is bis(4-aminophenyl) sulfate.
What is the SMILES notation for bis(4-aminophenyl) sulfate?
The canonical SMILES for bis(4-aminophenyl) sulfate is Nc1ccc(OS(=O)(=O)Oc2ccc(N)cc2)cc1.
What is the InChIKey of bis(4-aminophenyl) sulfate?
The InChIKey is BZNLEPSVOGWFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c13-9-1-5-11(6-2-9)17-19(15,16)18-12-7-3-10(14)4-8-12/h1-8H,13-14H2.
What are the key properties of bis(4-aminophenyl) sulfate?
bis(4-aminophenyl) sulfate has a molecular weight of 280.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminophenyl) sulfate is sourced from PubChem (CID 18409999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).