3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid

C15H11N3O4S — CID 57283860

IUPAC3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid
SMILES[N-]=[N+]=Nc1ccc(C=CC(=O)c2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C15H11N3O4S/c16-18-17-13-7-4-11(5-8-13)6-9-15(19)12-2-1-3-14(10-12)23(20,21)22/h1-10H,(H,20,21,22)
InChIKeyRWMIHZBCVMKWCF-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.77
Rot. Bonds5

About 3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid

3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid (PubChem CID 57283860) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is 3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid
PubChem CID57283860
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid
SMILES[N-]=[N+]=Nc1ccc(C=CC(=O)c2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C15H11N3O4S/c16-18-17-13-7-4-11(5-8-13)6-9-15(19)12-2-1-3-14(10-12)23(20,21)22/h1-10H,(H,20,21,22)
InChIKeyRWMIHZBCVMKWCF-UHFFFAOYSA-N
XLogP3.77
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid?
The IUPAC name of 3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid (CID 57283860) is 3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid?
The canonical SMILES for 3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid is [N-]=[N+]=Nc1ccc(C=CC(=O)c2cccc(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid?
The InChIKey is RWMIHZBCVMKWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S/c16-18-17-13-7-4-11(5-8-13)6-9-15(19)12-2-1-3-14(10-12)23(20,21)22/h1-10H,(H,20,21,22).
What are the key properties of 3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid?
3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid has a molecular weight of 329.34 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid is sourced from PubChem (CID 57283860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).