disodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate

C26H14F6N4Na2O8S2 — CID 135995389

IUPACdisodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cc(/N=N/c2ccc(O)c(C(F)(F)F)c2)ccc1-c1ccc(/N=N/c2ccc(O)c(C(F)(F)F)c2)cc1SOO[O-].[Na+].[Na+]
InChIInChI=1S/C26H16F6N4O8S2.2Na/c27-25(28,29)19-9-13(3-7-21(19)37)33-35-15-1-5-17(23(11-15)45-44-43-39)18-6-2-16(12-24(18)46(40,41)42)36-34-14-4-8-22(38)20(10-14)26(30,31)32;;/h1-12,37-39H,(H,40,41,42);;/q;2*+1/p-2/b35-33+,36-34+;;
InChIKeyQNOFMVGWLGMCCX-UUIOKUIJSA-L
MW734.52 g/mol
LogP1.78
Rot. Bonds9

About disodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate

disodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate (PubChem CID 135995389) has the molecular formula C26H14F6N4Na2O8S2 and a molecular weight of 734.52 g/mol. Its IUPAC name is disodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate
PubChem CID135995389
Molecular FormulaC26H14F6N4Na2O8S2
Molecular Weight734.52 g/mol
Exact Mass734.00
IUPAC Namedisodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cc(/N=N/c2ccc(O)c(C(F)(F)F)c2)ccc1-c1ccc(/N=N/c2ccc(O)c(C(F)(F)F)c2)cc1SOO[O-].[Na+].[Na+]
InChIInChI=1S/C26H16F6N4O8S2.2Na/c27-25(28,29)19-9-13(3-7-21(19)37)33-35-15-1-5-17(23(11-15)45-44-43-39)18-6-2-16(12-24(18)46(40,41)42)36-34-14-4-8-22(38)20(10-14)26(30,31)32;;/h1-12,37-39H,(H,40,41,42);;/q;2*+1/p-2/b35-33+,36-34+;;
InChIKeyQNOFMVGWLGMCCX-UUIOKUIJSA-L
XLogP1.78
TPSA188.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.52
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 137193892
hexasodium;4-amino-3-[[4-[(4-amino-3-oxidoperoxysulfanylphenyl)diazenyl]-2-sulfonatophenyl]diazenyl]-6-[[4-[(4-amino-3-sulfonatophenyl)diazenyl]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonate
CID 135997776
disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 517203
sodium 6-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135666569
4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate
CID 135542300
4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline
CID 134604008
trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate
CID 161409133
4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene
CID 137194189
5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 137244001
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
disodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate
CID 59059895
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
CID 141147089

Frequently Asked Questions

What is the IUPAC name of disodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate?
The IUPAC name of disodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate (CID 135995389) is disodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate?
The canonical SMILES for disodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate is O=S(=O)([O-])c1cc(/N=N/c2ccc(O)c(C(F)(F)F)c2)ccc1-c1ccc(/N=N/c2ccc(O)c(C(F)(F)F)c2)cc1SOO[O-].[Na+].[Na+].
What is the InChIKey of disodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate?
The InChIKey is QNOFMVGWLGMCCX-UUIOKUIJSA-L. The full InChI is InChI=1S/C26H16F6N4O8S2.2Na/c27-25(28,29)19-9-13(3-7-21(19)37)33-35-15-1-5-17(23(11-15)45-44-43-39)18-6-2-16(12-24(18)46(40,41)42)36-34-14-4-8-22(38)20(10-14)26(30,31)32;;/h1-12,37-39H,(H,40,41,42);;/q;2*+1/p-2/b35-33+,36-34+;;.
What are the key properties of disodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate?
disodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate has a molecular weight of 734.52 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate is sourced from PubChem (CID 135995389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).