[[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate

C20H16F6N2O6S2 — CID 91432119

IUPAC[[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(ONC1=CCCC=C1NOS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F6N2O6S2/c21-19(22,23)13-5-9-15(10-6-13)35(29,30)33-27-17-3-1-2-4-18(17)28-34-36(31,32)16-11-7-14(8-12-16)20(24,25)26/h3-12,27-28H,1-2H2
InChIKeyCRFQCUBHYOFFOD-UHFFFAOYSA-N
MW558.48 g/mol
LogP4.41
Rot. Bonds8

About [[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate

[[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 91432119) has the molecular formula C20H16F6N2O6S2 and a molecular weight of 558.48 g/mol. Its IUPAC name is [[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate
PubChem CID91432119
Molecular FormulaC20H16F6N2O6S2
Molecular Weight558.48 g/mol
Exact Mass558.04
IUPAC Name[[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(ONC1=CCCC=C1NOS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F6N2O6S2/c21-19(22,23)13-5-9-15(10-6-13)35(29,30)33-27-17-3-1-2-4-18(17)28-34-36(31,32)16-11-7-14(8-12-16)20(24,25)26/h3-12,27-28H,1-2H2
InChIKeyCRFQCUBHYOFFOD-UHFFFAOYSA-N
XLogP4.41
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-(trifluoromethyl)benzenesulfonamide
CID 24748525
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87484672
azido 4-(trifluoromethyl)benzenesulfonate
CID 151268382
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
CID 134017335
[1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate
CID 87734882
[4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 23504217
[4-(trifluoromethyl)phenyl]sulfonylformonitrile
CID 105495691
N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
[(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87493131
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
4-(trifluoromethyl)-N'-[4-(trifluoromethyl)phenyl]benzenesulfonohydrazide
CID 20705865
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943

Frequently Asked Questions

What is the IUPAC name of [[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate (CID 91432119) is [[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate is O=S(=O)(ONC1=CCCC=C1NOS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is CRFQCUBHYOFFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2O6S2/c21-19(22,23)13-5-9-15(10-6-13)35(29,30)33-27-17-3-1-2-4-18(17)28-34-36(31,32)16-11-7-14(8-12-16)20(24,25)26/h3-12,27-28H,1-2H2.
What are the key properties of [[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate?
[[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 558.48 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 91432119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).