[2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate

C14H11F3N2O3S — CID 22185544

IUPAC[2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESN/N=C/c1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N2O3S/c15-14(16,17)11-5-7-12(8-6-11)23(20,21)22-13-4-2-1-3-10(13)9-19-18/h1-9H,18H2/b19-9+
InChIKeyDXXOSPFNSOURAF-DJKKODMXSA-N
MW344.31 g/mol
LogP2.77
Rot. Bonds4

About [2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate

[2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 22185544) has the molecular formula C14H11F3N2O3S and a molecular weight of 344.31 g/mol. Its IUPAC name is [2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID22185544
Molecular FormulaC14H11F3N2O3S
Molecular Weight344.31 g/mol
Exact Mass344.04
IUPAC Name[2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESN/N=C/c1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N2O3S/c15-14(16,17)11-5-7-12(8-6-11)23(20,21)22-13-4-2-1-3-10(13)9-19-18/h1-9H,18H2/b19-9+
InChIKeyDXXOSPFNSOURAF-DJKKODMXSA-N
XLogP2.77
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 [2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate (CID 22185544) is [2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate is N/N=C/c1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is DXXOSPFNSOURAF-DJKKODMXSA-N. The full InChI is InChI=1S/C14H11F3N2O3S/c15-14(16,17)11-5-7-12(8-6-11)23(20,21)22-13-4-2-1-3-10(13)9-19-18/h1-9H,18H2/b19-9+.
What are the key properties of [2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
[2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 344.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22185544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).