(2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate

C8H6F2N2O9S2 — CID 4714066

IUPAC(2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate
SMILESO=[N+]([O-])C(F)(COS(=O)(=O)c1cccc(S(=O)(=O)F)c1)[N+](=O)[O-]
InChIInChI=1S/C8H6F2N2O9S2/c9-8(11(13)14,12(15)16)5-21-23(19,20)7-3-1-2-6(4-7)22(10,17)18/h1-4H,5H2
InChIKeyKCVGLVFQGGATBE-UHFFFAOYSA-N
MW376.27 g/mol
LogP0.23
Rot. Bonds7

About (2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate

(2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate (PubChem CID 4714066) has the molecular formula C8H6F2N2O9S2 and a molecular weight of 376.27 g/mol. Its IUPAC name is (2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate.

Molecular Properties

Compound Name(2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate
PubChem CID4714066
Molecular FormulaC8H6F2N2O9S2
Molecular Weight376.27 g/mol
Exact Mass375.95
IUPAC Name(2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate
SMILESO=[N+]([O-])C(F)(COS(=O)(=O)c1cccc(S(=O)(=O)F)c1)[N+](=O)[O-]
InChIInChI=1S/C8H6F2N2O9S2/c9-8(11(13)14,12(15)16)5-21-23(19,20)7-3-1-2-6(4-7)22(10,17)18/h1-4H,5H2
InChIKeyKCVGLVFQGGATBE-UHFFFAOYSA-N
XLogP0.23
TPSA163.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 (2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate?
The IUPAC name of (2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate (CID 4714066) is (2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate.
What is the SMILES notation for (2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate?
The canonical SMILES for (2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate is O=[N+]([O-])C(F)(COS(=O)(=O)c1cccc(S(=O)(=O)F)c1)[N+](=O)[O-].
What is the InChIKey of (2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate?
The InChIKey is KCVGLVFQGGATBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O9S2/c9-8(11(13)14,12(15)16)5-21-23(19,20)7-3-1-2-6(4-7)22(10,17)18/h1-4H,5H2.
What are the key properties of (2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate?
(2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate has a molecular weight of 376.27 g/mol, XLogP of 0.23, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate is sourced from PubChem (CID 4714066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).