(3-oxobutan-2-ylideneamino) 4-methylbenzenesulfonate

C11H13NO4S — CID 54188342

IUPAC(3-oxobutan-2-ylideneamino) 4-methylbenzenesulfonate
SMILESCC(=O)C(C)=NOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO4S/c1-8-4-6-11(7-5-8)17(14,15)16-12-9(2)10(3)13/h4-7H,1-3H3
InChIKeyPGSHZSDDBWTHDU-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.67
Rot. Bonds4

About (3-oxobutan-2-ylideneamino) 4-methylbenzenesulfonate

(3-oxobutan-2-ylideneamino) 4-methylbenzenesulfonate (PubChem CID 54188342) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (3-oxobutan-2-ylideneamino) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-oxobutan-2-ylideneamino) 4-methylbenzenesulfonate
PubChem CID54188342
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(3-oxobutan-2-ylideneamino) 4-methylbenzenesulfonate
SMILESCC(=O)C(C)=NOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO4S/c1-8-4-6-11(7-5-8)17(14,15)16-12-9(2)10(3)13/h4-7H,1-3H3
InChIKeyPGSHZSDDBWTHDU-UHFFFAOYSA-N
XLogP1.67
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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_one_A(321)', 'substructure': 'N/A'}, {'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 (3-oxobutan-2-ylideneamino) 4-methylbenzenesulfonate?
The IUPAC name of (3-oxobutan-2-ylideneamino) 4-methylbenzenesulfonate (CID 54188342) is (3-oxobutan-2-ylideneamino) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-oxobutan-2-ylideneamino) 4-methylbenzenesulfonate?
The canonical SMILES for (3-oxobutan-2-ylideneamino) 4-methylbenzenesulfonate is CC(=O)C(C)=NOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3-oxobutan-2-ylideneamino) 4-methylbenzenesulfonate?
The InChIKey is PGSHZSDDBWTHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-8-4-6-11(7-5-8)17(14,15)16-12-9(2)10(3)13/h4-7H,1-3H3.
What are the key properties of (3-oxobutan-2-ylideneamino) 4-methylbenzenesulfonate?
(3-oxobutan-2-ylideneamino) 4-methylbenzenesulfonate has a molecular weight of 255.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobutan-2-ylideneamino) 4-methylbenzenesulfonate is sourced from PubChem (CID 54188342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).