5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate

C14H8N2O10S2-2 — CID 4216510

IUPAC5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILESO=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/C14H10N2O10S2/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/h1-8H,(H,21,22,23)(H,24,25,26)/p-2
InChIKeyUETHPMGVZHBAFB-UHFFFAOYSA-L
MW428.36 g/mol
LogP1.48
Rot. Bonds6

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

5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate (PubChem CID 4216510) has the molecular formula C14H8N2O10S2-2 and a molecular weight of 428.36 g/mol. Its IUPAC name is 5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate.

Molecular Properties

Compound Name5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
PubChem CID4216510
Molecular FormulaC14H8N2O10S2-2
Molecular Weight428.36 g/mol
Exact Mass427.96
IUPAC Name5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILESO=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/C14H10N2O10S2/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/h1-8H,(H,21,22,23)(H,24,25,26)/p-2
InChIKeyUETHPMGVZHBAFB-UHFFFAOYSA-L
XLogP1.48
TPSA200.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 51.48
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_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 7152942
sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 154734921
bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 2749429
5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 3330285
CID 131878573
CID 131878573
2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate
CID 7158800
5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 21065044
sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 10251961
sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 91666501
trisodium;5-[[2-amino-4-[[4-[2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 57353168

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The IUPAC name of 5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate (CID 4216510) is 5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate.
What is the SMILES notation for 5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The canonical SMILES for 5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate is O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.
What is the InChIKey of 5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The InChIKey is UETHPMGVZHBAFB-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10N2O10S2/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/h1-8H,(H,21,22,23)(H,24,25,26)/p-2.
What are the key properties of 5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate?
5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate has a molecular weight of 428.36 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 4216510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).