(2-oxobutylideneamino) 4-methylbenzenesulfonate

C11H13NO4S — CID 141157862

IUPAC(2-oxobutylideneamino) 4-methylbenzenesulfonate
SMILESCCC(=O)C=NOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO4S/c1-3-10(13)8-12-16-17(14,15)11-6-4-9(2)5-7-11/h4-8H,3H2,1-2H3
InChIKeyCEWRAVPSPCZDRB-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.67
Rot. Bonds5

About (2-oxobutylideneamino) 4-methylbenzenesulfonate

(2-oxobutylideneamino) 4-methylbenzenesulfonate (PubChem CID 141157862) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (2-oxobutylideneamino) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-oxobutylideneamino) 4-methylbenzenesulfonate
PubChem CID141157862
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(2-oxobutylideneamino) 4-methylbenzenesulfonate
SMILESCCC(=O)C=NOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO4S/c1-3-10(13)8-12-16-17(14,15)11-6-4-9(2)5-7-11/h4-8H,3H2,1-2H3
InChIKeyCEWRAVPSPCZDRB-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'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxobutylideneamino) 4-methylbenzenesulfonate?
The IUPAC name of (2-oxobutylideneamino) 4-methylbenzenesulfonate (CID 141157862) is (2-oxobutylideneamino) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-oxobutylideneamino) 4-methylbenzenesulfonate?
The canonical SMILES for (2-oxobutylideneamino) 4-methylbenzenesulfonate is CCC(=O)C=NOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2-oxobutylideneamino) 4-methylbenzenesulfonate?
The InChIKey is CEWRAVPSPCZDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-3-10(13)8-12-16-17(14,15)11-6-4-9(2)5-7-11/h4-8H,3H2,1-2H3.
What are the key properties of (2-oxobutylideneamino) 4-methylbenzenesulfonate?
(2-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 (2-oxobutylideneamino) 4-methylbenzenesulfonate is sourced from PubChem (CID 141157862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).