(3-oxobutylideneamino) 4-methylbenzenesulfonate

C11H13NO4S — CID 89266544

IUPAC(3-oxobutylideneamino) 4-methylbenzenesulfonate
SMILESCC(=O)CC=NOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO4S/c1-9-3-5-11(6-4-9)17(14,15)16-12-8-7-10(2)13/h3-6,8H,7H2,1-2H3
InChIKeyLYEGGKGHURXCLP-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.67
Rot. Bonds5

About (3-oxobutylideneamino) 4-methylbenzenesulfonate

(3-oxobutylideneamino) 4-methylbenzenesulfonate (PubChem CID 89266544) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (3-oxobutylideneamino) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-oxobutylideneamino) 4-methylbenzenesulfonate
PubChem CID89266544
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(3-oxobutylideneamino) 4-methylbenzenesulfonate
SMILESCC(=O)CC=NOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO4S/c1-9-3-5-11(6-4-9)17(14,15)16-12-8-7-10(2)13/h3-6,8H,7H2,1-2H3
InChIKeyLYEGGKGHURXCLP-UHFFFAOYSA-N
XLogP1.67
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-oxobutylideneamino) 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-oxobutylideneamino) 4-methylbenzenesulfonate?
The IUPAC name of (3-oxobutylideneamino) 4-methylbenzenesulfonate (CID 89266544) is (3-oxobutylideneamino) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-oxobutylideneamino) 4-methylbenzenesulfonate?
The canonical SMILES for (3-oxobutylideneamino) 4-methylbenzenesulfonate is CC(=O)CC=NOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3-oxobutylideneamino) 4-methylbenzenesulfonate?
The InChIKey is LYEGGKGHURXCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-9-3-5-11(6-4-9)17(14,15)16-12-8-7-10(2)13/h3-6,8H,7H2,1-2H3.
What are the key properties of (3-oxobutylideneamino) 4-methylbenzenesulfonate?
(3-oxobutylideneamino) 4-methylbenzenesulfonate has a molecular weight of 255.29 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobutylideneamino) 4-methylbenzenesulfonate is sourced from PubChem (CID 89266544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).