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

C22H26N2O8S2 — CID 160935394

IUPACN-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione
SMILESCC(=O)C(=O)C(C)C(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.ON=CC=NO
InChIInChI=1S/C20H22O6S2.C2H4N2O2/c1-13-5-9-17(10-6-13)27(23,24)20(15(3)19(22)16(4)21)28(25,26)18-11-7-14(2)8-12-18;5-3-1-2-4-6/h5-12,15,20H,1-4H3;1-2,5-6H
InChIKeySTURNPFYTDRVRQ-UHFFFAOYSA-N
MW510.59 g/mol
LogP2.58
Rot. Bonds8

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

N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione (PubChem CID 160935394) has the molecular formula C22H26N2O8S2 and a molecular weight of 510.59 g/mol. Its IUPAC name is N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione.

Molecular Properties

Compound NameN-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione
PubChem CID160935394
Molecular FormulaC22H26N2O8S2
Molecular Weight510.59 g/mol
Exact Mass510.11
IUPAC NameN-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione
SMILESCC(=O)C(=O)C(C)C(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.ON=CC=NO
InChIInChI=1S/C20H22O6S2.C2H4N2O2/c1-13-5-9-17(10-6-13)27(23,24)20(15(3)19(22)16(4)21)28(25,26)18-11-7-14(2)8-12-18;5-3-1-2-4-6/h5-12,15,20H,1-4H3;1-2,5-6H
InChIKeySTURNPFYTDRVRQ-UHFFFAOYSA-N
XLogP2.58
TPSA167.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

4-Methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione
CID 87124404
4-methyl-5-[(E)-[(2E)-2-[2-methyl-5,5-bis-(4-methylphenyl)sulfonyl-3,4-dioxopentoxy]iminoethylidene]amino]oxy-1,1-bis-(4-methylphenyl)sulfonylpentane-2,3-dione
CID 87124405
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
3-Hydroxyimino-4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentan-2-one
CID 149640613
Ethene;4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione
CID 157660477
N-(2-hydroxyiminoethylidene)hydroxylamine;1-(4-methylphenyl)sulfonylpentane-2,3-dione
CID 157709943
4,4-bis-(4-methylphenyl)sulfonylpentane-2,3-dione;N-(2-hydroxyiminoethylidene)hydroxylamine
CID 160907366
1-Diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene
CID 161471768
N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5-(4-methylphenyl)sulfonylpentane-2,3-dione
CID 162066245
[[4-Methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate
CID 162090186
1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine
CID 172929077

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione?
The IUPAC name of N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione (CID 160935394) is N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione.
What is the SMILES notation for N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione?
The canonical SMILES for N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione is CC(=O)C(=O)C(C)C(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.ON=CC=NO.
What is the InChIKey of N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione?
The InChIKey is STURNPFYTDRVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6S2.C2H4N2O2/c1-13-5-9-17(10-6-13)27(23,24)20(15(3)19(22)16(4)21)28(25,26)18-11-7-14(2)8-12-18;5-3-1-2-4-6/h5-12,15,20H,1-4H3;1-2,5-6H.
What are the key properties of N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione?
N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione has a molecular weight of 510.59 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyiminoethylidene)hydroxylamine;4-methyl-5,5-bis-(4-methylphenyl)sulfonylpentane-2,3-dione is sourced from PubChem (CID 160935394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).