2-[(E)-1,2-diazido-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid

C15H10N6O4S — CID 175776259

IUPAC2-[(E)-1,2-diazido-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid
SMILES[N-]=[N+]=N/C(C(=O)c1ccccc1)=C(/N=[N+]=[N-])c1ccccc1S(=O)(=O)O
InChIInChI=1S/C15H10N6O4S/c16-20-18-13(11-8-4-5-9-12(11)26(23,24)25)14(19-21-17)15(22)10-6-2-1-3-7-10/h1-9H,(H,23,24,25)/b14-13+
InChIKeyLTSCMMWKYAYUBV-BUHFOSPRSA-N
MW370.35 g/mol
LogP4.11
Rot. Bonds6

About 2-[(E)-1,2-diazido-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid

2-[(E)-1,2-diazido-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid (PubChem CID 175776259) has the molecular formula C15H10N6O4S and a molecular weight of 370.35 g/mol. Its IUPAC name is 2-[(E)-1,2-diazido-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-1,2-diazido-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid
PubChem CID175776259
Molecular FormulaC15H10N6O4S
Molecular Weight370.35 g/mol
Exact Mass370.05
IUPAC Name2-[(E)-1,2-diazido-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid
SMILES[N-]=[N+]=N/C(C(=O)c1ccccc1)=C(/N=[N+]=[N-])c1ccccc1S(=O)(=O)O
InChIInChI=1S/C15H10N6O4S/c16-20-18-13(11-8-4-5-9-12(11)26(23,24)25)14(19-21-17)15(22)10-6-2-1-3-7-10/h1-9H,(H,23,24,25)/b14-13+
InChIKeyLTSCMMWKYAYUBV-BUHFOSPRSA-N
XLogP4.11
TPSA168.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1,2-diazido-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-1,2-diazido-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid (CID 175776259) is 2-[(E)-1,2-diazido-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-1,2-diazido-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-1,2-diazido-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid is [N-]=[N+]=N/C(C(=O)c1ccccc1)=C(/N=[N+]=[N-])c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[(E)-1,2-diazido-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid?
The InChIKey is LTSCMMWKYAYUBV-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H10N6O4S/c16-20-18-13(11-8-4-5-9-12(11)26(23,24)25)14(19-21-17)15(22)10-6-2-1-3-7-10/h1-9H,(H,23,24,25)/b14-13+.
What are the key properties of 2-[(E)-1,2-diazido-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid?
2-[(E)-1,2-diazido-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid has a molecular weight of 370.35 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1,2-diazido-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid is sourced from PubChem (CID 175776259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).