[2-(2-iminoacetyl)phenyl] methanesulfonate

C9H9NO4S — CID 91459574

IUPAC[2-(2-iminoacetyl)phenyl] methanesulfonate
SMILES[H]/N=C/C(=O)c1ccccc1OS(C)(=O)=O
InChIInChI=1S/C9H9NO4S/c1-15(12,13)14-9-5-3-2-4-7(9)8(11)6-10/h2-6,10H,1H3/b10-6+
InChIKeyAAYWCDAUGSYVCU-UXBLZVDNSA-N
MW227.24 g/mol
LogP0.86
Rot. Bonds4

About [2-(2-iminoacetyl)phenyl] methanesulfonate

[2-(2-iminoacetyl)phenyl] methanesulfonate (PubChem CID 91459574) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is [2-(2-iminoacetyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-(2-iminoacetyl)phenyl] methanesulfonate
PubChem CID91459574
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name[2-(2-iminoacetyl)phenyl] methanesulfonate
SMILES[H]/N=C/C(=O)c1ccccc1OS(C)(=O)=O
InChIInChI=1S/C9H9NO4S/c1-15(12,13)14-9-5-3-2-4-7(9)8(11)6-10/h2-6,10H,1H3/b10-6+
InChIKeyAAYWCDAUGSYVCU-UXBLZVDNSA-N
XLogP0.86
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-iminoacetyl)phenyl] methanesulfonate?
The IUPAC name of [2-(2-iminoacetyl)phenyl] methanesulfonate (CID 91459574) is [2-(2-iminoacetyl)phenyl] methanesulfonate.
What is the SMILES notation for [2-(2-iminoacetyl)phenyl] methanesulfonate?
The canonical SMILES for [2-(2-iminoacetyl)phenyl] methanesulfonate is [H]/N=C/C(=O)c1ccccc1OS(C)(=O)=O.
What is the InChIKey of [2-(2-iminoacetyl)phenyl] methanesulfonate?
The InChIKey is AAYWCDAUGSYVCU-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-15(12,13)14-9-5-3-2-4-7(9)8(11)6-10/h2-6,10H,1H3/b10-6+.
What are the key properties of [2-(2-iminoacetyl)phenyl] methanesulfonate?
[2-(2-iminoacetyl)phenyl] methanesulfonate has a molecular weight of 227.24 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-iminoacetyl)phenyl] methanesulfonate is sourced from PubChem (CID 91459574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).