sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate

C14H9N2NaO10S2 — CID 154734921

IUPACsodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
SMILESO=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C14H10N2O10S2.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;/h1-8H,(H,21,22,23)(H,24,25,26);/q;+1/p-1
InChIKeyCPXWJGQVGBSGDW-UHFFFAOYSA-M
MW452.35 g/mol
LogP-1.17
Rot. Bonds6

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

sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate (PubChem CID 154734921) has the molecular formula C14H9N2NaO10S2 and a molecular weight of 452.35 g/mol. Its IUPAC name is sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
PubChem CID154734921
Molecular FormulaC14H9N2NaO10S2
Molecular Weight452.35 g/mol
Exact Mass451.96
IUPAC Namesodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
SMILESO=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C14H10N2O10S2.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;/h1-8H,(H,21,22,23)(H,24,25,26);/q;+1/p-1
InChIKeyCPXWJGQVGBSGDW-UHFFFAOYSA-M
XLogP-1.17
TPSA197.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

CID 131878573
CID 131878573
5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 4216510
5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 3330285
5-amino-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 7152942
sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 91666501
2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 10251961
bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 2749429
2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate
CID 7158800
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
sodium;2-carbamoyl-5-nitrobenzenesulfonic acid;hydride
CID 173084688
sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886
disodium;5-hydroxy-2-[2-(4-hydroxy-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 139911100

Frequently Asked Questions

What is the IUPAC name of sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate?
The IUPAC name of sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate (CID 154734921) is sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate.
What is the SMILES notation for sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate?
The canonical SMILES for sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate is O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate?
The InChIKey is CPXWJGQVGBSGDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10N2O10S2.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;/h1-8H,(H,21,22,23)(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate?
sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate has a molecular weight of 452.35 g/mol, XLogP of -1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 154734921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).