[[4-methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate

C22H24N2O8S2 — CID 162090186

IUPAC[[4-methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate
SMILESCC(=O)C(=O)C(C)CC(C=NOS(=O)(=O)c1ccc(C)cc1)=NOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24N2O8S2/c1-15-5-9-20(10-6-15)33(27,28)31-23-14-19(13-17(3)22(26)18(4)25)24-32-34(29,30)21-11-7-16(2)8-12-21/h5-12,14,17H,13H2,1-4H3
InChIKeyZDMOSHJJFRJYPH-UHFFFAOYSA-N
MW508.57 g/mol
LogP2.94
Rot. Bonds11

About [[4-methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate

[[4-methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate (PubChem CID 162090186) has the molecular formula C22H24N2O8S2 and a molecular weight of 508.57 g/mol. Its IUPAC name is [[4-methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[4-methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate
PubChem CID162090186
Molecular FormulaC22H24N2O8S2
Molecular Weight508.57 g/mol
Exact Mass508.10
IUPAC Name[[4-methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate
SMILESCC(=O)C(=O)C(C)CC(C=NOS(=O)(=O)c1ccc(C)cc1)=NOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24N2O8S2/c1-15-5-9-20(10-6-15)33(27,28)31-23-14-19(13-17(3)22(26)18(4)25)24-32-34(29,30)21-11-7-16(2)8-12-21/h5-12,14,17H,13H2,1-4H3
InChIKeyZDMOSHJJFRJYPH-UHFFFAOYSA-N
XLogP2.94
TPSA145.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 52.94
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[4-methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate (CID 162090186) is [[4-methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[4-methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[4-methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate is CC(=O)C(=O)C(C)CC(C=NOS(=O)(=O)c1ccc(C)cc1)=NOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [[4-methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is ZDMOSHJJFRJYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8S2/c1-15-5-9-20(10-6-15)33(27,28)31-23-14-19(13-17(3)22(26)18(4)25)24-32-34(29,30)21-11-7-16(2)8-12-21/h5-12,14,17H,13H2,1-4H3.
What are the key properties of [[4-methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate?
[[4-methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 508.57 g/mol, XLogP of 2.94, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-methyl-2-(4-methylphenyl)sulfonyloxyimino-5,6-dioxoheptylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 162090186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).