bismuth tris(4-aminobenzenesulfonate)

C18H18BiN3O9S3 — CID 71654472

IUPACbismuth tris(4-aminobenzenesulfonate)
SMILESNc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.[Bi+3]
InChIInChI=1S/3C6H7NO3S.Bi/c3*7-5-1-3-6(4-2-5)11(8,9)10;/h3*1-4H,7H2,(H,8,9,10);/q;;;+3/p-3
InChIKeyRQXAEYWHGHEHOR-UHFFFAOYSA-K
MW725.54 g/mol
LogP0.14
Rot. Bonds3

About bismuth tris(4-aminobenzenesulfonate)

bismuth tris(4-aminobenzenesulfonate) (PubChem CID 71654472) has the molecular formula C18H18BiN3O9S3 and a molecular weight of 725.54 g/mol. Its IUPAC name is bismuth tris(4-aminobenzenesulfonate).

Molecular Properties

Compound Namebismuth tris(4-aminobenzenesulfonate)
PubChem CID71654472
Molecular FormulaC18H18BiN3O9S3
Molecular Weight725.54 g/mol
Exact Mass725.00
IUPAC Namebismuth tris(4-aminobenzenesulfonate)
SMILESNc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.[Bi+3]
InChIInChI=1S/3C6H7NO3S.Bi/c3*7-5-1-3-6(4-2-5)11(8,9)10;/h3*1-4H,7H2,(H,8,9,10);/q;;;+3/p-3
InChIKeyRQXAEYWHGHEHOR-UHFFFAOYSA-K
XLogP0.14
TPSA249.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.54
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bismuth tris(4-aminobenzenesulfonate)?
The IUPAC name of bismuth tris(4-aminobenzenesulfonate) (CID 71654472) is bismuth tris(4-aminobenzenesulfonate).
What is the SMILES notation for bismuth tris(4-aminobenzenesulfonate)?
The canonical SMILES for bismuth tris(4-aminobenzenesulfonate) is Nc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.[Bi+3].
What is the InChIKey of bismuth tris(4-aminobenzenesulfonate)?
The InChIKey is RQXAEYWHGHEHOR-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H7NO3S.Bi/c3*7-5-1-3-6(4-2-5)11(8,9)10;/h3*1-4H,7H2,(H,8,9,10);/q;;;+3/p-3.
What are the key properties of bismuth tris(4-aminobenzenesulfonate)?
bismuth tris(4-aminobenzenesulfonate) has a molecular weight of 725.54 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bismuth tris(4-aminobenzenesulfonate) is sourced from PubChem (CID 71654472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).