[(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate

C18H16N2O7S2 — CID 88531939

IUPAC[(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate
SMILESO=C1CCCC(=N/OS(=O)(=O)c2ccccc2)/C1=N/OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16N2O7S2/c21-17-13-7-12-16(19-26-28(22,23)14-8-3-1-4-9-14)18(17)20-27-29(24,25)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2/b19-16-,20-18-
InChIKeyXVHUHPKNKDIQJP-JYIQKWMYSA-N
MW436.47 g/mol
LogP2.26
Rot. Bonds6

About [(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate

[(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate (PubChem CID 88531939) has the molecular formula C18H16N2O7S2 and a molecular weight of 436.47 g/mol. Its IUPAC name is [(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate.

Molecular Properties

Compound Name[(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate
PubChem CID88531939
Molecular FormulaC18H16N2O7S2
Molecular Weight436.47 g/mol
Exact Mass436.04
IUPAC Name[(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate
SMILESO=C1CCCC(=N/OS(=O)(=O)c2ccccc2)/C1=N/OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16N2O7S2/c21-17-13-7-12-16(19-26-28(22,23)14-8-3-1-4-9-14)18(17)20-27-29(24,25)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2/b19-16-,20-18-
InChIKeyXVHUHPKNKDIQJP-JYIQKWMYSA-N
XLogP2.26
TPSA128.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(cycloheptylideneamino) benzenesulfonate
CID 87078888
[(E)-benzenesulfonyloxydiazenyl] benzenesulfonate
CID 144681395
nitroso benzenesulfonate
CID 88672539
(2Z,3Z)-2,3-bis(methoxyimino)cyclohexan-1-one
CID 88532060
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] benzenesulfonate
CID 2765902
[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
CID 126073276
[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate
CID 91192998
[(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate
CID 87945252
[(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
CID 87789006
[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
CID 73219413
[(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate
CID 118511651
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 5229184

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate?
The IUPAC name of [(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate (CID 88531939) is [(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate.
What is the SMILES notation for [(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate?
The canonical SMILES for [(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate is O=C1CCCC(=N/OS(=O)(=O)c2ccccc2)/C1=N/OS(=O)(=O)c1ccccc1.
What is the InChIKey of [(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate?
The InChIKey is XVHUHPKNKDIQJP-JYIQKWMYSA-N. The full InChI is InChI=1S/C18H16N2O7S2/c21-17-13-7-12-16(19-26-28(22,23)14-8-3-1-4-9-14)18(17)20-27-29(24,25)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2/b19-16-,20-18-.
What are the key properties of [(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate?
[(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate has a molecular weight of 436.47 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate is sourced from PubChem (CID 88531939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).