[(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate

C16H16BrNO4S — CID 6527508

IUPAC[(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate
SMILESCC1=C/C(=N/OS(=O)(=O)c2ccc(Br)cc2)C(C(C)C)=CC1=O
InChIInChI=1S/C16H16BrNO4S/c1-10(2)14-9-16(19)11(3)8-15(14)18-22-23(20,21)13-6-4-12(17)5-7-13/h4-10H,1-3H3/b18-15-
InChIKeyJVGLUCJYPAAECJ-SDXDJHTJSA-N
MW398.28 g/mol
LogP3.62
Rot. Bonds4

About [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate

[(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate (PubChem CID 6527508) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate
PubChem CID6527508
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name[(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate
SMILESCC1=C/C(=N/OS(=O)(=O)c2ccc(Br)cc2)C(C(C)C)=CC1=O
InChIInChI=1S/C16H16BrNO4S/c1-10(2)14-9-16(19)11(3)8-15(14)18-22-23(20,21)13-6-4-12(17)5-7-13/h4-10H,1-3H3/b18-15-
InChIKeyJVGLUCJYPAAECJ-SDXDJHTJSA-N
XLogP3.62
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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'}

Analyze [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate
CID 6527509
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate
CID 6178031
[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate
CID 5245200
[(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124422
chloro 4-bromobenzenesulfonate
CID 118528589
N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 6753476
[(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
CID 75249343
1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate
CID 175087123
[(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
CID 87789006
[(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
CID 6124503
[(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate
CID 7314284
[(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate
CID 42597134

Frequently Asked Questions

What is the IUPAC name of [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate?
The IUPAC name of [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate (CID 6527508) is [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate.
What is the SMILES notation for [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate?
The canonical SMILES for [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate is CC1=C/C(=N/OS(=O)(=O)c2ccc(Br)cc2)C(C(C)C)=CC1=O.
What is the InChIKey of [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate?
The InChIKey is JVGLUCJYPAAECJ-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-10(2)14-9-16(19)11(3)8-15(14)18-22-23(20,21)13-6-4-12(17)5-7-13/h4-10H,1-3H3/b18-15-.
What are the key properties of [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate?
[(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate has a molecular weight of 398.28 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate is sourced from PubChem (CID 6527508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).