phenyl 5-nitro-2-[2-(4-nitro-2-phenoxysulfonylphenyl)ethenyl]benzenesulfonate

C26H18N2O10S2 — CID 2749428

IUPACphenyl 5-nitro-2-[2-(4-nitro-2-phenoxysulfonylphenyl)ethenyl]benzenesulfonate
SMILESO=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)Oc2ccccc2)c(S(=O)(=O)Oc2ccccc2)c1
InChIInChI=1S/C26H18N2O10S2/c29-27(30)21-15-13-19(25(17-21)39(33,34)37-23-7-3-1-4-8-23)11-12-20-14-16-22(28(31)32)18-26(20)40(35,36)38-24-9-5-2-6-10-24/h1-18H
InChIKeySUZRYOJAGSEDLY-UHFFFAOYSA-N
MW582.57 g/mol
LogP5.21
Rot. Bonds10

About phenyl 5-nitro-2-[2-(4-nitro-2-phenoxysulfonylphenyl)ethenyl]benzenesulfonate

phenyl 5-nitro-2-[2-(4-nitro-2-phenoxysulfonylphenyl)ethenyl]benzenesulfonate (PubChem CID 2749428) has the molecular formula C26H18N2O10S2 and a molecular weight of 582.57 g/mol. Its IUPAC name is phenyl 5-nitro-2-[2-(4-nitro-2-phenoxysulfonylphenyl)ethenyl]benzenesulfonate.

Molecular Properties

Compound Namephenyl 5-nitro-2-[2-(4-nitro-2-phenoxysulfonylphenyl)ethenyl]benzenesulfonate
PubChem CID2749428
Molecular FormulaC26H18N2O10S2
Molecular Weight582.57 g/mol
Exact Mass582.04
IUPAC Namephenyl 5-nitro-2-[2-(4-nitro-2-phenoxysulfonylphenyl)ethenyl]benzenesulfonate
SMILESO=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)Oc2ccccc2)c(S(=O)(=O)Oc2ccccc2)c1
InChIInChI=1S/C26H18N2O10S2/c29-27(30)21-15-13-19(25(17-21)39(33,34)37-23-7-3-1-4-8-23)11-12-20-14-16-22(28(31)32)18-26(20)40(35,36)38-24-9-5-2-6-10-24/h1-18H
InChIKeySUZRYOJAGSEDLY-UHFFFAOYSA-N
XLogP5.21
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

C.I. 24890
CID 135442944
Sodium 4,4'-bis(p-hydroxyphenylazo)-2,2'-vinylenedibenzenesulphonate
CID 18277
(2-Methylphenyl) 3-nitrobenzenesulfonate
CID 286932
C.I. Direct Yellow 4
CID 18278
Direct yellow 4 free acid
CID 135418505
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[2-(2-hydroxy-5-methylphenyl)diazenyl]-, potassium salt (1:4)
CID 91998359
Isopropylidenedi-p-phenylene bis(2-nitrobenzenesulphonate)
CID 19756659
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[(4-hydroxyphenyl)azo]-, dipotassium salt
CID 166472
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((4-hydroxyphenyl)azo)-, dipotassium salt
CID 135570581
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((4-hydroxyphenyl)azo)-, lithium sodium salt
CID 165415580
2-(2-{4-[(2-Hydroxy-5-methylphenyl)diazenyl]-2-sulfophenyl}ethenyl)-5-nitrobenzene-1-sulfonic acid
CID 3022765
CID 170854287
CID 170854287

Frequently Asked Questions

What is the IUPAC name of phenyl 5-nitro-2-[2-(4-nitro-2-phenoxysulfonylphenyl)ethenyl]benzenesulfonate?
The IUPAC name of phenyl 5-nitro-2-[2-(4-nitro-2-phenoxysulfonylphenyl)ethenyl]benzenesulfonate (CID 2749428) is phenyl 5-nitro-2-[2-(4-nitro-2-phenoxysulfonylphenyl)ethenyl]benzenesulfonate.
What is the SMILES notation for phenyl 5-nitro-2-[2-(4-nitro-2-phenoxysulfonylphenyl)ethenyl]benzenesulfonate?
The canonical SMILES for phenyl 5-nitro-2-[2-(4-nitro-2-phenoxysulfonylphenyl)ethenyl]benzenesulfonate is O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)Oc2ccccc2)c(S(=O)(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl 5-nitro-2-[2-(4-nitro-2-phenoxysulfonylphenyl)ethenyl]benzenesulfonate?
The InChIKey is SUZRYOJAGSEDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O10S2/c29-27(30)21-15-13-19(25(17-21)39(33,34)37-23-7-3-1-4-8-23)11-12-20-14-16-22(28(31)32)18-26(20)40(35,36)38-24-9-5-2-6-10-24/h1-18H.
What are the key properties of phenyl 5-nitro-2-[2-(4-nitro-2-phenoxysulfonylphenyl)ethenyl]benzenesulfonate?
phenyl 5-nitro-2-[2-(4-nitro-2-phenoxysulfonylphenyl)ethenyl]benzenesulfonate has a molecular weight of 582.57 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-nitro-2-[2-(4-nitro-2-phenoxysulfonylphenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 2749428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).