[5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate

C26H22N2O6S2 — CID 2749007

IUPAC[5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate
SMILESNc1ccc(C=Cc2ccc(N)cc2OS(=O)(=O)c2ccccc2)c(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H22N2O6S2/c27-21-15-13-19(25(17-21)33-35(29,30)23-7-3-1-4-8-23)11-12-20-14-16-22(28)18-26(20)34-36(31,32)24-9-5-2-6-10-24/h1-18H,27-28H2
InChIKeyOXYNZBIZNLZJTC-UHFFFAOYSA-N
MW522.60 g/mol
LogP4.56
Rot. Bonds8

About [5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate

[5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate (PubChem CID 2749007) has the molecular formula C26H22N2O6S2 and a molecular weight of 522.60 g/mol. Its IUPAC name is [5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate
PubChem CID2749007
Molecular FormulaC26H22N2O6S2
Molecular Weight522.60 g/mol
Exact Mass522.09
IUPAC Name[5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate
SMILESNc1ccc(C=Cc2ccc(N)cc2OS(=O)(=O)c2ccccc2)c(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H22N2O6S2/c27-21-15-13-19(25(17-21)33-35(29,30)23-7-3-1-4-8-23)11-12-20-14-16-22(28)18-26(20)34-36(31,32)24-9-5-2-6-10-24/h1-18H,27-28H2
InChIKeyOXYNZBIZNLZJTC-UHFFFAOYSA-N
XLogP4.56
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxy-4-methylphenyl)-4-phenylbenzenesulfonamide
CID 3548703
p-Toluenesulfonic acid 3-aminophenyl ester
CID 12636920
2,2'-(4-Sulfophenoxy) benzidine
CID 129851653
N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
CID 837214
Diaminotriphenylmethansulfat
CID 129630835
3-Hydroxyanilinium p-toluenesulfonate
CID 139085862
[4-Fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate
CID 169370771
[2-Methyl-5-[(2-methylphenyl)sulfonylamino]phenyl] 2-methylbenzenesulfonate
CID 1731887
(5-Amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate
CID 24882132
5-Amino-2-methylphenyl 4-methylbenzenesulfonate
CID 91824318
[3-(Benzenesulfonamido)phenyl] benzenesulfonate
CID 12636918
[3-(4-Anilinoanilino)phenyl] 2-methylbenzenesulfonate
CID 19763228

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate?
The IUPAC name of [5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate (CID 2749007) is [5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate.
What is the SMILES notation for [5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate?
The canonical SMILES for [5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate is Nc1ccc(C=Cc2ccc(N)cc2OS(=O)(=O)c2ccccc2)c(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate?
The InChIKey is OXYNZBIZNLZJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S2/c27-21-15-13-19(25(17-21)33-35(29,30)23-7-3-1-4-8-23)11-12-20-14-16-22(28)18-26(20)34-36(31,32)24-9-5-2-6-10-24/h1-18H,27-28H2.
What are the key properties of [5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate?
[5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate has a molecular weight of 522.60 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate is sourced from PubChem (CID 2749007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).