2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate

C14H7BrN2O10S2-2 — CID 7158800

IUPAC2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(/C=C(/Br)c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/C14H9BrN2O10S2/c15-12(11-4-3-10(17(20)21)7-14(11)29(25,26)27)5-8-1-2-9(16(18)19)6-13(8)28(22,23)24/h1-7H,(H,22,23,24)(H,25,26,27)/p-2/b12-5+
InChIKeyGKZGDBPAYJJFFF-LFYBBSHMSA-L
MW507.25 g/mol
LogP2.20
Rot. Bonds6

About 2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate

2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate (PubChem CID 7158800) has the molecular formula C14H7BrN2O10S2-2 and a molecular weight of 507.25 g/mol. Its IUPAC name is 2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate
PubChem CID7158800
Molecular FormulaC14H7BrN2O10S2-2
Molecular Weight507.25 g/mol
Exact Mass505.87
IUPAC Name2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(/C=C(/Br)c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/C14H9BrN2O10S2/c15-12(11-4-3-10(17(20)21)7-14(11)29(25,26)27)5-8-1-2-9(16(18)19)6-13(8)28(22,23)24/h1-7H,(H,22,23,24)(H,25,26,27)/p-2/b12-5+
InChIKeyGKZGDBPAYJJFFF-LFYBBSHMSA-L
XLogP2.20
TPSA200.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.25
LogP ≤ 52.20
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-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 4216510
sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 154734921
5-amino-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 7152942
5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 3330285
bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 2749429
CID 131878573
CID 131878573
2-[bromo-(6-nitro-1,1-dioxo-2,1λ6-benzoxathiol-3-ylidene)methyl]-5-nitrobenzenesulfonate
CID 3905861
sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886
sodium;2-carbamoyl-5-nitrobenzenesulfonic acid;hydride
CID 173084688
azanium 2-methyl-4-nitrobenzenesulfonate
CID 163648407
sodium 2-methyl-4-nitrobenzenesulfonate
CID 517339
sodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate
CID 87442825

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate?
The IUPAC name of 2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate (CID 7158800) is 2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate.
What is the SMILES notation for 2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate?
The canonical SMILES for 2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(/C=C(/Br)c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.
What is the InChIKey of 2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate?
The InChIKey is GKZGDBPAYJJFFF-LFYBBSHMSA-L. The full InChI is InChI=1S/C14H9BrN2O10S2/c15-12(11-4-3-10(17(20)21)7-14(11)29(25,26)27)5-8-1-2-9(16(18)19)6-13(8)28(22,23)24/h1-7H,(H,22,23,24)(H,25,26,27)/p-2/b12-5+.
What are the key properties of 2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate?
2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate has a molecular weight of 507.25 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate is sourced from PubChem (CID 7158800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).