Homosulphasalazine

HCID 192035CAS 73536-01-3
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Basic information

Standard SMILES
O=C(O)Cc1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey
GQPHDIQDQKAOCJ-UHFFFAOYSA-N
Molecular formula
C19H16N4O5S
Average molar mass
412.4 g/mol
Monoisotopic mass
412.0841408

Names & identifiers

Preferred name
Homosulphasalazine
IUPAC
2-[2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]acetic acid
English name
2-[(3Z)-6-oxo-3-[[4-(pyridin-2-ylsulfamoyl)phenyl]hydrazinylidene]-1-cyclohexa-1,4-dienyl]acetic acid
Molecular formula
C19H16N4O5S
Molecular weight
412.42

Names & synonyms

73536-01-3HomosulphasalazinePh CH 44ASCHEMBL10834280SCHEMBL10835311GQPHDIQDQKAOCJ-UHFFFAOYSA-N2-Hydroxy-5(4-(((2-pyridiny)amino)sulphonyl)phenylazo)-benzeneacetic acid2-hydroxy-5-[4-[[(2-pyridinyl)-amino]sulfonyl]phenylazo]benzene-acetic acidBenzeneacetic acid, 2-hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)-2-[(3Z)-6-oxo-3-[[4-(pyridin-2-ylsulfamoyl)phenyl]hydrazinylidene]-1-cyclohexa-1,4-dienyl]acetic acid

Database identifiers

CAS
73536-01-3
PubChem CID
192035
Nikkaji
J1.468.736J

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
150 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
9
Rotatable bonds
7
Heavy atoms
29

Physicochemical properties

Boiling point
713.136 · 713.136±70.00 °C(Press: 760.00 Torr)(predicted)
Density
1.454 · 1.454±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka
4.048 · 4.048±0.10(predicted)

Related reactions

1 records
New reaction record

Linked notes

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