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

C14H11N2O8S2- — CID 3330285

IUPAC5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
SMILESNc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C14H12N2O8S2/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24/h1-8H,15H2,(H,19,20,21)(H,22,23,24)/p-1
InChIKeyGHBWBMDGBCKAQU-UHFFFAOYSA-M
MW399.38 g/mol
LogP1.50
Rot. Bonds5

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

5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate (PubChem CID 3330285) has the molecular formula C14H11N2O8S2- and a molecular weight of 399.38 g/mol. Its IUPAC name is 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate.

Molecular Properties

Compound Name5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
PubChem CID3330285
Molecular FormulaC14H11N2O8S2-
Molecular Weight399.38 g/mol
Exact Mass399.00
IUPAC Name5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
SMILESNc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C14H12N2O8S2/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24/h1-8H,15H2,(H,19,20,21)(H,22,23,24)/p-1
InChIKeyGHBWBMDGBCKAQU-UHFFFAOYSA-M
XLogP1.50
TPSA180.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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
CID 131878573
CID 131878573
5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 4216510
sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 91666501
5-amino-2-[(E)-2-(5-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 159487607
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-amino-5-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 23755
2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate
CID 7158800
5-amino-2-[2-(3-aminophenyl)ethenyl]benzenesulfonic acid
CID 172811149
sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate?
The IUPAC name of 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate (CID 3330285) is 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate.
What is the SMILES notation for 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate?
The canonical SMILES for 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate is Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate?
The InChIKey is GHBWBMDGBCKAQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N2O8S2/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24/h1-8H,15H2,(H,19,20,21)(H,22,23,24)/p-1.
What are the key properties of 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate?
5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate has a molecular weight of 399.38 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 3330285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).