[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate

C20H16N2O6S — CID 5229486

IUPAC[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON=C2C=CC(=NOS(=O)(=O)c3ccccc3)C=C2)cc1
InChIInChI=1S/C20H16N2O6S/c1-26-18-13-7-15(8-14-18)20(23)27-21-16-9-11-17(12-10-16)22-28-29(24,25)19-5-3-2-4-6-19/h2-14H,1H3/b21-16-,22-17+
InChIKeySILQGCKJYYFLDE-ICZBVKINSA-N
MW412.42 g/mol
LogP3.10
Rot. Bonds6

About [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate

[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate (PubChem CID 5229486) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate.

Molecular Properties

Compound Name[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate
PubChem CID5229486
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON=C2C=CC(=NOS(=O)(=O)c3ccccc3)C=C2)cc1
InChIInChI=1S/C20H16N2O6S/c1-26-18-13-7-15(8-14-18)20(23)27-21-16-9-11-17(12-10-16)22-28-29(24,25)19-5-3-2-4-6-19/h2-14H,1H3/b21-16-,22-17+
InChIKeySILQGCKJYYFLDE-ICZBVKINSA-N
XLogP3.10
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 5229184
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
anisole;methyl 4-methoxybenzoate
CID 158093995
[(E)-benzylideneamino] 4-methoxybenzoate
CID 10634747
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
CID 20811096
[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate
CID 2379395
[(E)-[amino(methoxy)methylidene]amino] 4-methoxybenzoate
CID 10353566
formaldehyde;methyl 4-(4-methoxyphenyl)sulfonylbenzoate
CID 143113216
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
CID 6396906
N'-(benzenesulfonyl)-4-methoxybenzohydrazide
CID 795528
[(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate
CID 54278652
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294

Frequently Asked Questions

What is the IUPAC name of [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate?
The IUPAC name of [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate (CID 5229486) is [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate.
What is the SMILES notation for [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate?
The canonical SMILES for [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate is COc1ccc(C(=O)ON=C2C=CC(=NOS(=O)(=O)c3ccccc3)C=C2)cc1.
What is the InChIKey of [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate?
The InChIKey is SILQGCKJYYFLDE-ICZBVKINSA-N. The full InChI is InChI=1S/C20H16N2O6S/c1-26-18-13-7-15(8-14-18)20(23)27-21-16-9-11-17(12-10-16)22-28-29(24,25)19-5-3-2-4-6-19/h2-14H,1H3/b21-16-,22-17+.
What are the key properties of [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate?
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate has a molecular weight of 412.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate is sourced from PubChem (CID 5229486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).