ethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate

C12H13NO4S — CID 53407215

IUPACethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate
SMILES[C-]#[N+]C(C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13NO4S/c1-4-17-12(14)11(13-3)18(15,16)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-2H3
InChIKeyPODKTWHPEJPYLH-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.58
Rot. Bonds4

About ethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate

ethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate (PubChem CID 53407215) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is ethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate
PubChem CID53407215
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Nameethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate
SMILES[C-]#[N+]C(C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13NO4S/c1-4-17-12(14)11(13-3)18(15,16)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-2H3
InChIKeyPODKTWHPEJPYLH-UHFFFAOYSA-N
XLogP1.58
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate?
The IUPAC name of ethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate (CID 53407215) is ethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate.
What is the SMILES notation for ethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate?
The canonical SMILES for ethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate is [C-]#[N+]C(C(=O)OCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate?
The InChIKey is PODKTWHPEJPYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-4-17-12(14)11(13-3)18(15,16)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-2H3.
What are the key properties of ethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate?
ethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate has a molecular weight of 267.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate is sourced from PubChem (CID 53407215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).