(4-nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate

C14H11FN2O5S — CID 134815526

IUPAC(4-nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate
SMILES[H]/N=C(\Cc1ccc(F)cc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11FN2O5S/c15-11-3-1-10(2-4-11)9-14(16)22-23(20,21)13-7-5-12(6-8-13)17(18)19/h1-8,16H,9H2/b16-14+
InChIKeyVXEMRDPEBROPAA-JQIJEIRASA-N
MW338.32 g/mol
LogP2.66
Rot. Bonds5

About (4-nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate

(4-nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate (PubChem CID 134815526) has the molecular formula C14H11FN2O5S and a molecular weight of 338.32 g/mol. Its IUPAC name is (4-nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate.

Molecular Properties

Compound Name(4-nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate
PubChem CID134815526
Molecular FormulaC14H11FN2O5S
Molecular Weight338.32 g/mol
Exact Mass338.04
IUPAC Name(4-nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate
SMILES[H]/N=C(\Cc1ccc(F)cc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11FN2O5S/c15-11-3-1-10(2-4-11)9-14(16)22-23(20,21)13-7-5-12(6-8-13)17(18)19/h1-8,16H,9H2/b16-14+
InChIKeyVXEMRDPEBROPAA-JQIJEIRASA-N
XLogP2.66
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate?
The IUPAC name of (4-nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate (CID 134815526) is (4-nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate.
What is the SMILES notation for (4-nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate?
The canonical SMILES for (4-nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate is [H]/N=C(\Cc1ccc(F)cc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate?
The InChIKey is VXEMRDPEBROPAA-JQIJEIRASA-N. The full InChI is InChI=1S/C14H11FN2O5S/c15-11-3-1-10(2-4-11)9-14(16)22-23(20,21)13-7-5-12(6-8-13)17(18)19/h1-8,16H,9H2/b16-14+.
What are the key properties of (4-nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate?
(4-nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate has a molecular weight of 338.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate is sourced from PubChem (CID 134815526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).