[fluoro(nitro)methyl]sulfonylbenzene

C7H6FNO4S — CID 71475315

IUPAC[fluoro(nitro)methyl]sulfonylbenzene
SMILESO=[N+]([O-])C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C7H6FNO4S/c8-7(9(10)11)14(12,13)6-4-2-1-3-5-6/h1-5,7H
InChIKeyCCUBWPIBYPVELW-UHFFFAOYSA-N
MW219.19 g/mol
LogP0.99
Rot. Bonds3

About [fluoro(nitro)methyl]sulfonylbenzene

[fluoro(nitro)methyl]sulfonylbenzene (PubChem CID 71475315) has the molecular formula C7H6FNO4S and a molecular weight of 219.19 g/mol. Its IUPAC name is [fluoro(nitro)methyl]sulfonylbenzene.

Molecular Properties

Compound Name[fluoro(nitro)methyl]sulfonylbenzene
PubChem CID71475315
Molecular FormulaC7H6FNO4S
Molecular Weight219.19 g/mol
Exact Mass219.00
IUPAC Name[fluoro(nitro)methyl]sulfonylbenzene
SMILESO=[N+]([O-])C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C7H6FNO4S/c8-7(9(10)11)14(12,13)6-4-2-1-3-5-6/h1-5,7H
InChIKeyCCUBWPIBYPVELW-UHFFFAOYSA-N
XLogP0.99
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [fluoro(nitro)methyl]sulfonylbenzene?
The IUPAC name of [fluoro(nitro)methyl]sulfonylbenzene (CID 71475315) is [fluoro(nitro)methyl]sulfonylbenzene.
What is the SMILES notation for [fluoro(nitro)methyl]sulfonylbenzene?
The canonical SMILES for [fluoro(nitro)methyl]sulfonylbenzene is O=[N+]([O-])C(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of [fluoro(nitro)methyl]sulfonylbenzene?
The InChIKey is CCUBWPIBYPVELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO4S/c8-7(9(10)11)14(12,13)6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of [fluoro(nitro)methyl]sulfonylbenzene?
[fluoro(nitro)methyl]sulfonylbenzene has a molecular weight of 219.19 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro(nitro)methyl]sulfonylbenzene is sourced from PubChem (CID 71475315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).