[(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate

C14H12ClNO4S — CID 6124503

IUPAC[(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
SMILESCC1=C(C)/C(=N/OS(=O)(=O)c2ccccc2)C=C(Cl)C1=O
InChIInChI=1S/C14H12ClNO4S/c1-9-10(2)14(17)12(15)8-13(9)16-20-21(18,19)11-6-4-3-5-7-11/h3-8H,1-2H3/b16-13+
InChIKeyUOPUMDULEOORKO-DTQAZKPQSA-N
MW325.77 g/mol
LogP2.79
Rot. Bonds3

About [(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate

[(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate (PubChem CID 6124503) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is [(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate.

Molecular Properties

Compound Name[(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
PubChem CID6124503
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name[(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
SMILESCC1=C(C)/C(=N/OS(=O)(=O)c2ccccc2)C=C(Cl)C1=O
InChIInChI=1S/C14H12ClNO4S/c1-9-10(2)14(17)12(15)8-13(9)16-20-21(18,19)11-6-4-3-5-7-11/h3-8H,1-2H3/b16-13+
InChIKeyUOPUMDULEOORKO-DTQAZKPQSA-N
XLogP2.79
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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

[(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
CID 87789006
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 5229184
[(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
CID 75249343
[(E)-benzenesulfonyloxydiazenyl] benzenesulfonate
CID 144681395
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate
CID 6178031
nitroso benzenesulfonate
CID 88672539
(1-phenylethylideneamino) benzenesulfonate
CID 86155707
(cycloheptylideneamino) benzenesulfonate
CID 87078888
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124509
[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
CID 73219413
(1-thiophen-2-ylethylideneamino) benzenesulfonate
CID 87078851
[(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-3-oxocyclohexylidene]amino] benzenesulfonate
CID 88531939

Frequently Asked Questions

What is the IUPAC name of [(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate?
The IUPAC name of [(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate (CID 6124503) is [(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate.
What is the SMILES notation for [(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate?
The canonical SMILES for [(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate is CC1=C(C)/C(=N/OS(=O)(=O)c2ccccc2)C=C(Cl)C1=O.
What is the InChIKey of [(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate?
The InChIKey is UOPUMDULEOORKO-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-9-10(2)14(17)12(15)8-13(9)16-20-21(18,19)11-6-4-3-5-7-11/h3-8H,1-2H3/b16-13+.
What are the key properties of [(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate?
[(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate has a molecular weight of 325.77 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate is sourced from PubChem (CID 6124503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).