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

C19H16N2O6S2 — CID 5229184

IUPAC[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C2C=CC(=NOS(=O)(=O)c3ccccc3)C=C2)cc1
InChIInChI=1S/C19H16N2O6S2/c1-15-7-13-19(14-8-15)29(24,25)27-21-17-11-9-16(10-12-17)20-26-28(22,23)18-5-3-2-4-6-18/h2-14H,1H3/b20-16-,21-17+
InChIKeyOKSILLWOSXLGSV-ARHRGINZSA-N
MW432.48 g/mol
LogP2.94
Rot. Bonds6

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

[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate (PubChem CID 5229184) has the molecular formula C19H16N2O6S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
PubChem CID5229184
Molecular FormulaC19H16N2O6S2
Molecular Weight432.48 g/mol
Exact Mass432.04
IUPAC Name[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C2C=CC(=NOS(=O)(=O)c3ccccc3)C=C2)cc1
InChIInChI=1S/C19H16N2O6S2/c1-15-7-13-19(14-8-15)29(24,25)27-21-17-11-9-16(10-12-17)20-26-28(22,23)18-5-3-2-4-6-18/h2-14H,1H3/b20-16-,21-17+
InChIKeyOKSILLWOSXLGSV-ARHRGINZSA-N
XLogP2.94
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.94
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate with MolForge

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Related Compounds

CID 172832432
CID 172832432
[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
CID 73219413
[(E)-benzylideneamino] 4-methylbenzenesulfonate
CID 20702846
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate
CID 5229486
[[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 19594023
[(E)-benzenesulfonyloxydiazenyl] benzenesulfonate
CID 144681395
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate
CID 101195011
nitroso benzenesulfonate
CID 88672539

Frequently Asked Questions

What is the IUPAC name of [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate (CID 5229184) is [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=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-methylbenzenesulfonate?
The InChIKey is OKSILLWOSXLGSV-ARHRGINZSA-N. The full InChI is InChI=1S/C19H16N2O6S2/c1-15-7-13-19(14-8-15)29(24,25)27-21-17-11-9-16(10-12-17)20-26-28(22,23)18-5-3-2-4-6-18/h2-14H,1H3/b20-16-,21-17+.
What are the key properties of [[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate?
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 432.48 g/mol, XLogP of 2.94, 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-methylbenzenesulfonate is sourced from PubChem (CID 5229184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).