N-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine

C10H9F3N2O4S — CID 160945034

IUPACN-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine
SMILESCC(=NO)C(=NO)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3N2O4S/c1-6(14-16)9(15-17)20(18,19)8-4-2-7(3-5-8)10(11,12)13/h2-5,16-17H,1H3
InChIKeyQXRUACZJAKQBBR-UHFFFAOYSA-N
MW310.25 g/mol
LogP2.12
Rot. Bonds2

About N-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine

N-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine (PubChem CID 160945034) has the molecular formula C10H9F3N2O4S and a molecular weight of 310.25 g/mol. Its IUPAC name is N-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine
PubChem CID160945034
Molecular FormulaC10H9F3N2O4S
Molecular Weight310.25 g/mol
Exact Mass310.02
IUPAC NameN-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine
SMILESCC(=NO)C(=NO)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3N2O4S/c1-6(14-16)9(15-17)20(18,19)8-4-2-7(3-5-8)10(11,12)13/h2-5,16-17H,1H3
InChIKeyQXRUACZJAKQBBR-UHFFFAOYSA-N
XLogP2.12
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine?
The IUPAC name of N-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine (CID 160945034) is N-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine is CC(=NO)C(=NO)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine?
The InChIKey is QXRUACZJAKQBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4S/c1-6(14-16)9(15-17)20(18,19)8-4-2-7(3-5-8)10(11,12)13/h2-5,16-17H,1H3.
What are the key properties of N-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine?
N-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine has a molecular weight of 310.25 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine is sourced from PubChem (CID 160945034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).