N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione

C15H20N2O6S — CID 162066245

IUPACN-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione
SMILESCC(=O)C(=O)C(C)CS(=O)(=O)c1ccc(C)cc1.ON=CC=NO
InChIInChI=1S/C13H16O4S.C2H4N2O2/c1-9-4-6-12(7-5-9)18(16,17)8-10(2)13(15)11(3)14;5-3-1-2-4-6/h4-7,10H,8H2,1-3H3;1-2,5-6H
InChIKeyZAMMHPRDPVNWSH-UHFFFAOYSA-N
MW356.40 g/mol
LogP1.47
Rot. Bonds6

About N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione

N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione (PubChem CID 162066245) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione.

Molecular Properties

Compound NameN-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione
PubChem CID162066245
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC NameN-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione
SMILESCC(=O)C(=O)C(C)CS(=O)(=O)c1ccc(C)cc1.ON=CC=NO
InChIInChI=1S/C13H16O4S.C2H4N2O2/c1-9-4-6-12(7-5-9)18(16,17)8-10(2)13(15)11(3)14;5-3-1-2-4-6/h4-7,10H,8H2,1-3H3;1-2,5-6H
InChIKeyZAMMHPRDPVNWSH-UHFFFAOYSA-N
XLogP1.47
TPSA133.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylphenyl)sulfonylbutylideneamino]hydroxylamine
CID 57019405
1-Diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one
CID 57025716
4-Diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one
CID 87708470
[(E)-2-oxobutylideneamino] 4-methylbenzenesulfonate
CID 89266543
(3-Oxobutylideneamino) 4-methylbenzenesulfonate
CID 89266544
2-Methyl-5-(4-methylphenyl)sulfonylhexan-3-one
CID 132007027
1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione;(NZ)-N-[(2Z)-2-hydroxyiminoethylidene]hydroxylamine
CID 136413802
(NZ)-N-[(2Z)-2-hydroxyiminoethylidene]hydroxylamine;4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione
CID 136413804
(2-Oxobutylideneamino) 4-methylbenzenesulfonate
CID 141157862
3-Hydroxyimino-4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentan-2-one
CID 149640613
N-[2-hydroxyimino-1-(4-methylphenyl)sulfonylethylidene]hydroxylamine
CID 153869096
4-Methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione
CID 153910250

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione?
The IUPAC name of N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione (CID 162066245) is N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione.
What is the SMILES notation for N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione?
The canonical SMILES for N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione is CC(=O)C(=O)C(C)CS(=O)(=O)c1ccc(C)cc1.ON=CC=NO.
What is the InChIKey of N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione?
The InChIKey is ZAMMHPRDPVNWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S.C2H4N2O2/c1-9-4-6-12(7-5-9)18(16,17)8-10(2)13(15)11(3)14;5-3-1-2-4-6/h4-7,10H,8H2,1-3H3;1-2,5-6H.
What are the key properties of N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione?
N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione has a molecular weight of 356.40 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione is sourced from PubChem (CID 162066245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).