4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide

C8H6F4N2O5S — CID 82714353

IUPAC4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NOCC(F)(F)F)ccc1F
InChIInChI=1S/C8H6F4N2O5S/c9-6-2-1-5(3-7(6)14(15)16)20(17,18)13-19-4-8(10,11)12/h1-3,13H,4H2
InChIKeyMMIQGZKQZOUBJT-UHFFFAOYSA-N
MW318.20 g/mol
LogP1.51
Rot. Bonds5

About 4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide

4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 82714353) has the molecular formula C8H6F4N2O5S and a molecular weight of 318.20 g/mol. Its IUPAC name is 4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID82714353
Molecular FormulaC8H6F4N2O5S
Molecular Weight318.20 g/mol
Exact Mass317.99
IUPAC Name4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NOCC(F)(F)F)ccc1F
InChIInChI=1S/C8H6F4N2O5S/c9-6-2-1-5(3-7(6)14(15)16)20(17,18)13-19-4-8(10,11)12/h1-3,13H,4H2
InChIKeyMMIQGZKQZOUBJT-UHFFFAOYSA-N
XLogP1.51
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 107856720
4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90101695
N-(2,2,2-trifluoroethoxy)naphthalene-2-sulfonamide
CID 82715252
3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 106605708
N-(2-bromoethyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 43133675
4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
CID 43502399
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034551
4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107866688
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 113465539
N-(5-chloro-2-fluorophenyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 4793013
N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 106442002
N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 115310593

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 82714353) is 4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NOCC(F)(F)F)ccc1F.
What is the InChIKey of 4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is MMIQGZKQZOUBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4N2O5S/c9-6-2-1-5(3-7(6)14(15)16)20(17,18)13-19-4-8(10,11)12/h1-3,13H,4H2.
What are the key properties of 4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 318.20 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 82714353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).