2-methylsulfonylimino-2-phenylacetic acid

C9H9NO4S — CID 54113138

IUPAC2-methylsulfonylimino-2-phenylacetic acid
SMILESCS(=O)(=O)N=C(C(=O)O)c1ccccc1
InChIInChI=1S/C9H9NO4S/c1-15(13,14)10-8(9(11)12)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12)
InChIKeyNIMPIZPQNDPXGP-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.52
Rot. Bonds3

About 2-methylsulfonylimino-2-phenylacetic acid

2-methylsulfonylimino-2-phenylacetic acid (PubChem CID 54113138) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-methylsulfonylimino-2-phenylacetic acid.

Molecular Properties

Compound Name2-methylsulfonylimino-2-phenylacetic acid
PubChem CID54113138
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name2-methylsulfonylimino-2-phenylacetic acid
SMILESCS(=O)(=O)N=C(C(=O)O)c1ccccc1
InChIInChI=1S/C9H9NO4S/c1-15(13,14)10-8(9(11)12)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12)
InChIKeyNIMPIZPQNDPXGP-UHFFFAOYSA-N
XLogP0.52
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylimino-2-phenylacetic acid?
The IUPAC name of 2-methylsulfonylimino-2-phenylacetic acid (CID 54113138) is 2-methylsulfonylimino-2-phenylacetic acid.
What is the SMILES notation for 2-methylsulfonylimino-2-phenylacetic acid?
The canonical SMILES for 2-methylsulfonylimino-2-phenylacetic acid is CS(=O)(=O)N=C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methylsulfonylimino-2-phenylacetic acid?
The InChIKey is NIMPIZPQNDPXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-15(13,14)10-8(9(11)12)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12).
What are the key properties of 2-methylsulfonylimino-2-phenylacetic acid?
2-methylsulfonylimino-2-phenylacetic acid has a molecular weight of 227.24 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylimino-2-phenylacetic acid is sourced from PubChem (CID 54113138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).