2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid

C14H13NO3S — CID 11448748

IUPAC2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
SMILESNc1ccc(/C=C/c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C14H13NO3S/c15-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)19(16,17)18/h1-10H,15H2,(H,16,17,18)/b8-5+
InChIKeyFPJQJCMWFQFMPA-VMPITWQZSA-N
MW275.33 g/mol
LogP2.69
Rot. Bonds3

About 2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid

2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid (PubChem CID 11448748) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
PubChem CID11448748
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
SMILESNc1ccc(/C=C/c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C14H13NO3S/c15-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)19(16,17)18/h1-10H,15H2,(H,16,17,18)/b8-5+
InChIKeyFPJQJCMWFQFMPA-VMPITWQZSA-N
XLogP2.69
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 58971886
2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 131989084
1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 165096069
5-amino-2-[2-(3-aminophenyl)ethenyl]benzenesulfonic acid
CID 172811149
2-[(E)-2-fluoroethenyl]benzenesulfonic acid
CID 87155479
5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid
CID 19734786
2-amino-5-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 23755
2-(2-phenylethenyl)benzenesulfonamide
CID 149433310
5-amino-2-[(E)-2-(5-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 159487607
2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid
CID 54472586
4-[2-(2-chlorophenyl)ethenyl]aniline
CID 54098243
4-[(E)-2-(2-bromophenyl)ethenyl]aniline
CID 89320791

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid (CID 11448748) is 2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid is Nc1ccc(/C=C/c2ccccc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is FPJQJCMWFQFMPA-VMPITWQZSA-N. The full InChI is InChI=1S/C14H13NO3S/c15-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)19(16,17)18/h1-10H,15H2,(H,16,17,18)/b8-5+.
What are the key properties of 2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid?
2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 275.33 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 11448748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).