4-aminobenzenesulfonic acid;aniline

C18H21N3O3S — CID 163532590

IUPAC4-aminobenzenesulfonic acid;aniline
SMILESNc1ccc(S(=O)(=O)O)cc1.Nc1ccccc1.Nc1ccccc1
InChIInChI=1S/C6H7NO3S.2C6H7N/c7-5-1-3-6(4-2-5)11(8,9)10;2*7-6-4-2-1-3-5-6/h1-4H,7H2,(H,8,9,10);2*1-5H,7H2
InChIKeyDUGNOIBDBZEQJU-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.05
Rot. Bonds1

About 4-aminobenzenesulfonic acid;aniline

4-aminobenzenesulfonic acid;aniline (PubChem CID 163532590) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-aminobenzenesulfonic acid;aniline.

Molecular Properties

Compound Name4-aminobenzenesulfonic acid;aniline
PubChem CID163532590
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-aminobenzenesulfonic acid;aniline
SMILESNc1ccc(S(=O)(=O)O)cc1.Nc1ccccc1.Nc1ccccc1
InChIInChI=1S/C6H7NO3S.2C6H7N/c7-5-1-3-6(4-2-5)11(8,9)10;2*7-6-4-2-1-3-5-6/h1-4H,7H2,(H,8,9,10);2*1-5H,7H2
InChIKeyDUGNOIBDBZEQJU-UHFFFAOYSA-N
XLogP3.05
TPSA132.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-aminobenzenesulfonic acid;aniline?
The IUPAC name of 4-aminobenzenesulfonic acid;aniline (CID 163532590) is 4-aminobenzenesulfonic acid;aniline.
What is the SMILES notation for 4-aminobenzenesulfonic acid;aniline?
The canonical SMILES for 4-aminobenzenesulfonic acid;aniline is Nc1ccc(S(=O)(=O)O)cc1.Nc1ccccc1.Nc1ccccc1.
What is the InChIKey of 4-aminobenzenesulfonic acid;aniline?
The InChIKey is DUGNOIBDBZEQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S.2C6H7N/c7-5-1-3-6(4-2-5)11(8,9)10;2*7-6-4-2-1-3-5-6/h1-4H,7H2,(H,8,9,10);2*1-5H,7H2.
What are the key properties of 4-aminobenzenesulfonic acid;aniline?
4-aminobenzenesulfonic acid;aniline has a molecular weight of 359.45 g/mol, XLogP of 3.05, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonic acid;aniline is sourced from PubChem (CID 163532590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).