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

C21H24N2O8S2 — CID 160907366

IUPAC4,4-bis-(4-methylphenyl)sulfonylpentane-2,3-dione;N-(2-hydroxyiminoethylidene)hydroxylamine
SMILESCC(=O)C(=O)C(C)(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.ON=CC=NO
InChIInChI=1S/C19H20O6S2.C2H4N2O2/c1-13-5-9-16(10-6-13)26(22,23)19(4,18(21)15(3)20)27(24,25)17-11-7-14(2)8-12-17;5-3-1-2-4-6/h5-12H,1-4H3;1-2,5-6H
InChIKeySQHXTWHKTNMUHS-UHFFFAOYSA-N
MW496.56 g/mol
LogP2.33
Rot. Bonds7

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

4,4-bis-(4-methylphenyl)sulfonylpentane-2,3-dione;N-(2-hydroxyiminoethylidene)hydroxylamine (PubChem CID 160907366) has the molecular formula C21H24N2O8S2 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4,4-bis-(4-methylphenyl)sulfonylpentane-2,3-dione;N-(2-hydroxyiminoethylidene)hydroxylamine.

Molecular Properties

Compound Name4,4-bis-(4-methylphenyl)sulfonylpentane-2,3-dione;N-(2-hydroxyiminoethylidene)hydroxylamine
PubChem CID160907366
Molecular FormulaC21H24N2O8S2
Molecular Weight496.56 g/mol
Exact Mass496.10
IUPAC Name4,4-bis-(4-methylphenyl)sulfonylpentane-2,3-dione;N-(2-hydroxyiminoethylidene)hydroxylamine
SMILESCC(=O)C(=O)C(C)(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.ON=CC=NO
InChIInChI=1S/C19H20O6S2.C2H4N2O2/c1-13-5-9-16(10-6-13)26(22,23)19(4,18(21)15(3)20)27(24,25)17-11-7-14(2)8-12-17;5-3-1-2-4-6/h5-12H,1-4H3;1-2,5-6H
InChIKeySQHXTWHKTNMUHS-UHFFFAOYSA-N
XLogP2.33
TPSA167.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of 4,4-bis-(4-methylphenyl)sulfonylpentane-2,3-dione;N-(2-hydroxyiminoethylidene)hydroxylamine?
The IUPAC name of 4,4-bis-(4-methylphenyl)sulfonylpentane-2,3-dione;N-(2-hydroxyiminoethylidene)hydroxylamine (CID 160907366) is 4,4-bis-(4-methylphenyl)sulfonylpentane-2,3-dione;N-(2-hydroxyiminoethylidene)hydroxylamine.
What is the SMILES notation for 4,4-bis-(4-methylphenyl)sulfonylpentane-2,3-dione;N-(2-hydroxyiminoethylidene)hydroxylamine?
The canonical SMILES for 4,4-bis-(4-methylphenyl)sulfonylpentane-2,3-dione;N-(2-hydroxyiminoethylidene)hydroxylamine is CC(=O)C(=O)C(C)(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.ON=CC=NO.
What is the InChIKey of 4,4-bis-(4-methylphenyl)sulfonylpentane-2,3-dione;N-(2-hydroxyiminoethylidene)hydroxylamine?
The InChIKey is SQHXTWHKTNMUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6S2.C2H4N2O2/c1-13-5-9-16(10-6-13)26(22,23)19(4,18(21)15(3)20)27(24,25)17-11-7-14(2)8-12-17;5-3-1-2-4-6/h5-12H,1-4H3;1-2,5-6H.
What are the key properties of 4,4-bis-(4-methylphenyl)sulfonylpentane-2,3-dione;N-(2-hydroxyiminoethylidene)hydroxylamine?
4,4-bis-(4-methylphenyl)sulfonylpentane-2,3-dione;N-(2-hydroxyiminoethylidene)hydroxylamine has a molecular weight of 496.56 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis-(4-methylphenyl)sulfonylpentane-2,3-dione;N-(2-hydroxyiminoethylidene)hydroxylamine is sourced from PubChem (CID 160907366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).