[4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate

C11H12N2O7S — CID 90748032

IUPAC[4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate
SMILESNC(=O)CC(C(=O)NO)S(=O)(=O)OC(=O)c1ccccc1
InChIInChI=1S/C11H12N2O7S/c12-9(14)6-8(10(15)13-17)21(18,19)20-11(16)7-4-2-1-3-5-7/h1-5,8,17H,6H2,(H2,12,14)(H,13,15)
InChIKeyTYAJHYZAGUABKJ-UHFFFAOYSA-N
MW316.29 g/mol
LogP-1.08
Rot. Bonds6

About [4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate

[4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate (PubChem CID 90748032) has the molecular formula C11H12N2O7S and a molecular weight of 316.29 g/mol. Its IUPAC name is [4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate.

Molecular Properties

Compound Name[4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate
PubChem CID90748032
Molecular FormulaC11H12N2O7S
Molecular Weight316.29 g/mol
Exact Mass316.04
IUPAC Name[4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate
SMILESNC(=O)CC(C(=O)NO)S(=O)(=O)OC(=O)c1ccccc1
InChIInChI=1S/C11H12N2O7S/c12-9(14)6-8(10(15)13-17)21(18,19)20-11(16)7-4-2-1-3-5-7/h1-5,8,17H,6H2,(H2,12,14)(H,13,15)
InChIKeyTYAJHYZAGUABKJ-UHFFFAOYSA-N
XLogP-1.08
TPSA152.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

difluoromethylsulfonyl benzoate
CID 172735189
3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid
CID 174447449
benzoylsulfamoyl benzoate
CID 57250029
CID 159335487
CID 159335487
butanamide;methyl benzoate
CID 174540365
trifluoromethylsulfonyl benzoate
CID 11064956
alumane;azane;sulfo benzoate
CID 173410767
chlorosulfonyl benzoate;hydrochloride
CID 87590926
methyl benzoate;2-methylpropan-1-ol
CID 69407319
CID 172688243
CID 172688243
N-(4-amino-4-oxobutan-2-yl)benzamide
CID 47112685
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate?
The IUPAC name of [4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate (CID 90748032) is [4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate.
What is the SMILES notation for [4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate?
The canonical SMILES for [4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate is NC(=O)CC(C(=O)NO)S(=O)(=O)OC(=O)c1ccccc1.
What is the InChIKey of [4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate?
The InChIKey is TYAJHYZAGUABKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O7S/c12-9(14)6-8(10(15)13-17)21(18,19)20-11(16)7-4-2-1-3-5-7/h1-5,8,17H,6H2,(H2,12,14)(H,13,15).
What are the key properties of [4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate?
[4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate has a molecular weight of 316.29 g/mol, XLogP of -1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate is sourced from PubChem (CID 90748032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).