sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid

C26H20N5NaO13S3 — CID 91666501

IUPACsodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESNc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C14H10N2O10S2.C12H11N3O3S.Na/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18;/h1-8H,(H,21,22,23)(H,24,25,26);1-8H,13H2,(H,16,17,18);/q;;+1/p-1/b2-1+;15-14+;
InChIKeyKALJHYFMFDGKEP-GDTJTBKMSA-M
MW729.66 g/mol
LogP1.76
Rot. Bonds9

About sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid

sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid (PubChem CID 91666501) has the molecular formula C26H20N5NaO13S3 and a molecular weight of 729.66 g/mol. Its IUPAC name is sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
PubChem CID91666501
Molecular FormulaC26H20N5NaO13S3
Molecular Weight729.66 g/mol
Exact Mass729.01
IUPAC Namesodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESNc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C14H10N2O10S2.C12H11N3O3S.Na/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18;/h1-8H,(H,21,22,23)(H,24,25,26);1-8H,13H2,(H,16,17,18);/q;;+1/p-1/b2-1+;15-14+;
InChIKeyKALJHYFMFDGKEP-GDTJTBKMSA-M
XLogP1.76
TPSA302.96 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.66
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 3330285
sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 154734921
CID 131878573
CID 131878573
5-amino-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 7152942
tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate
CID 74934886
2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid
CID 102269311
5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 4216510
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
CID 141147089
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate
CID 100952539
6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid
CID 134867953
2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 10251961

Frequently Asked Questions

What is the IUPAC name of sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid (CID 91666501) is sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid is Nc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is KALJHYFMFDGKEP-GDTJTBKMSA-M. The full InChI is InChI=1S/C14H10N2O10S2.C12H11N3O3S.Na/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18;/h1-8H,(H,21,22,23)(H,24,25,26);1-8H,13H2,(H,16,17,18);/q;;+1/p-1/b2-1+;15-14+;.
What are the key properties of sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 729.66 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 91666501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).