2-nitro-4-(trifluoromethyl)benzenesulfonamide

C7H5F3N2O4S — CID 4584620

IUPAC2-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5F3N2O4S/c8-7(9,10)4-1-2-6(17(11,15)16)5(3-4)12(13)14/h1-3H,(H2,11,15,16)
InChIKeyGCJFIVMGFRULPF-UHFFFAOYSA-N
MW270.19 g/mol
LogP1.26
Rot. Bonds2

About 2-nitro-4-(trifluoromethyl)benzenesulfonamide

2-nitro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 4584620) has the molecular formula C7H5F3N2O4S and a molecular weight of 270.19 g/mol. Its IUPAC name is 2-nitro-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-4-(trifluoromethyl)benzenesulfonamide
PubChem CID4584620
Molecular FormulaC7H5F3N2O4S
Molecular Weight270.19 g/mol
Exact Mass269.99
IUPAC Name2-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5F3N2O4S/c8-7(9,10)4-1-2-6(17(11,15)16)5(3-4)12(13)14/h1-3H,(H2,11,15,16)
InChIKeyGCJFIVMGFRULPF-UHFFFAOYSA-N
XLogP1.26
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-nitro-4-(trifluoromethyl)benzenesulfonamide (CID 4584620) is 2-nitro-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-nitro-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-nitro-4-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GCJFIVMGFRULPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O4S/c8-7(9,10)4-1-2-6(17(11,15)16)5(3-4)12(13)14/h1-3H,(H2,11,15,16).
What are the key properties of 2-nitro-4-(trifluoromethyl)benzenesulfonamide?
2-nitro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 270.19 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 4584620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).