(E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid

C9H9NO5S — CID 132533795

IUPAC(E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc(/C=C/CS(=O)(=O)O)cc1
InChIInChI=1S/C9H9NO5S/c11-10(12)9-5-3-8(4-6-9)2-1-7-16(13,14)15/h1-6H,7H2,(H,13,14,15)/b2-1+
InChIKeyZJKNRKLHAYAXSF-OWOJBTEDSA-N
MW243.24 g/mol
LogP1.50
Rot. Bonds4

About (E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid

(E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid (PubChem CID 132533795) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid
PubChem CID132533795
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name(E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc(/C=C/CS(=O)(=O)O)cc1
InChIInChI=1S/C9H9NO5S/c11-10(12)9-5-3-8(4-6-9)2-1-7-16(13,14)15/h1-6H,7H2,(H,13,14,15)/b2-1+
InChIKeyZJKNRKLHAYAXSF-OWOJBTEDSA-N
XLogP1.50
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-3-bromoprop-1-enyl]-4-nitrobenzene
CID 10444388
1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene
CID 72826289
[(E)-2-(4-nitrophenyl)ethenyl]boronic acid
CID 6031418
5-[2-(4-nitrophenyl)ethenyl]benzene-1,3-diol
CID 68740509
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid
CID 142098792
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene
CID 143668181
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
2-[3-(4-nitrophenyl)prop-2-enylamino]acetamide
CID 69310846
N-[4-(4-nitrophenyl)but-3-enyl]acetamide
CID 170488748
3-(4-nitrophenyl)-N-propan-2-ylprop-2-en-1-amine
CID 79346825

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid?
The IUPAC name of (E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid (CID 132533795) is (E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid.
What is the SMILES notation for (E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid?
The canonical SMILES for (E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid is O=[N+]([O-])c1ccc(/C=C/CS(=O)(=O)O)cc1.
What is the InChIKey of (E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid?
The InChIKey is ZJKNRKLHAYAXSF-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H9NO5S/c11-10(12)9-5-3-8(4-6-9)2-1-7-16(13,14)15/h1-6H,7H2,(H,13,14,15)/b2-1+.
What are the key properties of (E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid?
(E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid has a molecular weight of 243.24 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 132533795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).