5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid

C14H12N2O8S2 — CID 5473847

IUPAC5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESNc1ccc(/C=C/c2ccc([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)/b2-1+
InChIKeyGHBWBMDGBCKAQU-OWOJBTEDSA-N
MW400.39 g/mol
LogP1.84
Rot. Bonds5

About 5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid

5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid (PubChem CID 5473847) has the molecular formula C14H12N2O8S2 and a molecular weight of 400.39 g/mol. Its IUPAC name is 5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
PubChem CID5473847
Molecular FormulaC14H12N2O8S2
Molecular Weight400.39 g/mol
Exact Mass400.00
IUPAC Name5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESNc1ccc(/C=C/c2ccc([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)/b2-1+
InChIKeyGHBWBMDGBCKAQU-OWOJBTEDSA-N
XLogP1.84
TPSA177.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid (CID 5473847) is 5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid is Nc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is GHBWBMDGBCKAQU-OWOJBTEDSA-N. 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)/b2-1+.
What are the key properties of 5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 400.39 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 5473847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).