[4-[[cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate

C21H16N2O6S2 — CID 86590223

IUPAC[4-[[cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C(C#N)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H16N2O6S2/c1-16-7-11-19(12-8-16)30(24,25)28-18-9-13-20(14-10-18)31(26,27)29-23-21(15-22)17-5-3-2-4-6-17/h2-14H,1H3
InChIKeyKUGGEYNPFRUJRG-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.40
Rot. Bonds7

About [4-[[cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate

[4-[[cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate (PubChem CID 86590223) has the molecular formula C21H16N2O6S2 and a molecular weight of 456.50 g/mol. Its IUPAC name is [4-[[cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
PubChem CID86590223
Molecular FormulaC21H16N2O6S2
Molecular Weight456.50 g/mol
Exact Mass456.04
IUPAC Name[4-[[cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C(C#N)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H16N2O6S2/c1-16-7-11-19(12-8-16)30(24,25)28-18-9-13-20(14-10-18)31(26,27)29-23-21(15-22)17-5-3-2-4-6-17/h2-14H,1H3
InChIKeyKUGGEYNPFRUJRG-UHFFFAOYSA-N
XLogP3.40
TPSA122.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate (CID 86590223) is [4-[[cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C(C#N)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[[cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The InChIKey is KUGGEYNPFRUJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6S2/c1-16-7-11-19(12-8-16)30(24,25)28-18-9-13-20(14-10-18)31(26,27)29-23-21(15-22)17-5-3-2-4-6-17/h2-14H,1H3.
What are the key properties of [4-[[cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
[4-[[cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate has a molecular weight of 456.50 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 86590223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).