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

C8H6FN3O9S — CID 4641931

IUPAC(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)OCC(F)([N+](=O)[O-])[N+](=O)[O-])c1
InChIInChI=1S/C8H6FN3O9S/c9-8(11(15)16,12(17)18)5-21-22(19,20)7-3-1-2-6(4-7)10(13)14/h1-4H,5H2
InChIKeyQPDKVOQKTUAOGL-UHFFFAOYSA-N
MW339.21 g/mol
LogP0.48
Rot. Bonds7

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

(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate (PubChem CID 4641931) has the molecular formula C8H6FN3O9S and a molecular weight of 339.21 g/mol. Its IUPAC name is (2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate
PubChem CID4641931
Molecular FormulaC8H6FN3O9S
Molecular Weight339.21 g/mol
Exact Mass338.98
IUPAC Name(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)OCC(F)([N+](=O)[O-])[N+](=O)[O-])c1
InChIInChI=1S/C8H6FN3O9S/c9-8(11(15)16,12(17)18)5-21-22(19,20)7-3-1-2-6(4-7)10(13)14/h1-4H,5H2
InChIKeyQPDKVOQKTUAOGL-UHFFFAOYSA-N
XLogP0.48
TPSA172.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 50.48
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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Related Compounds

(2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate
CID 4714066
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate
CID 89302560
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
phenacyl 3-nitrobenzenesulfonate
CID 71336544
(3-bromophenyl)methyl 3-nitrobenzenesulfonate
CID 71320274
[(2S)-2-ethyloxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 87780645
silver 3-nitrobenzenesulfonate
CID 139842266
3-nitrobenzenesulfonic acid
CID 7387
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate?
The IUPAC name of (2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate (CID 4641931) is (2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate.
What is the SMILES notation for (2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate?
The canonical SMILES for (2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate is O=[N+]([O-])c1cccc(S(=O)(=O)OCC(F)([N+](=O)[O-])[N+](=O)[O-])c1.
What is the InChIKey of (2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate?
The InChIKey is QPDKVOQKTUAOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3O9S/c9-8(11(15)16,12(17)18)5-21-22(19,20)7-3-1-2-6(4-7)10(13)14/h1-4H,5H2.
What are the key properties of (2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate?
(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate has a molecular weight of 339.21 g/mol, XLogP of 0.48, 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-nitrobenzenesulfonate is sourced from PubChem (CID 4641931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).