3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid

C15H15NO3S — CID 88750315

IUPAC3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid
SMILESC=Cc1ccccc1Cc1c(N)cccc1S(=O)(=O)O
InChIInChI=1S/C15H15NO3S/c1-2-11-6-3-4-7-12(11)10-13-14(16)8-5-9-15(13)20(17,18)19/h2-9H,1,10,16H2,(H,17,18,19)
InChIKeyGPRMRXIDYKDFCJ-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.75
Rot. Bonds4

About 3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid

3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid (PubChem CID 88750315) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid
PubChem CID88750315
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid
SMILESC=Cc1ccccc1Cc1c(N)cccc1S(=O)(=O)O
InChIInChI=1S/C15H15NO3S/c1-2-11-6-3-4-7-12(11)10-13-14(16)8-5-9-15(13)20(17,18)19/h2-9H,1,10,16H2,(H,17,18,19)
InChIKeyGPRMRXIDYKDFCJ-UHFFFAOYSA-N
XLogP2.75
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid?
The IUPAC name of 3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid (CID 88750315) is 3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid.
What is the SMILES notation for 3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid?
The canonical SMILES for 3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid is C=Cc1ccccc1Cc1c(N)cccc1S(=O)(=O)O.
What is the InChIKey of 3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid?
The InChIKey is GPRMRXIDYKDFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-2-11-6-3-4-7-12(11)10-13-14(16)8-5-9-15(13)20(17,18)19/h2-9H,1,10,16H2,(H,17,18,19).
What are the key properties of 3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid?
3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid has a molecular weight of 289.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid is sourced from PubChem (CID 88750315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).