5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid

C8H5F3N2O6S — CID 63110787

IUPAC5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H5F3N2O6S/c9-8(10,11)20(18,19)12-6-2-1-4(13(16)17)3-5(6)7(14)15/h1-3,12H,(H,14,15)
InChIKeyIFQZJOYIMGMJGO-UHFFFAOYSA-N
MW314.20 g/mol
LogP1.55
Rot. Bonds4

About 5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid

5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid (PubChem CID 63110787) has the molecular formula C8H5F3N2O6S and a molecular weight of 314.20 g/mol. Its IUPAC name is 5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid
PubChem CID63110787
Molecular FormulaC8H5F3N2O6S
Molecular Weight314.20 g/mol
Exact Mass313.98
IUPAC Name5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H5F3N2O6S/c9-8(10,11)20(18,19)12-6-2-1-4(13(16)17)3-5(6)7(14)15/h1-3,12H,(H,14,15)
InChIKeyIFQZJOYIMGMJGO-UHFFFAOYSA-N
XLogP1.55
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 51.55
H-Bond Donors ≤ 52
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

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CID 16773625
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2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid
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5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
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CID 18405577

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid?
The IUPAC name of 5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid (CID 63110787) is 5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid?
The canonical SMILES for 5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid?
The InChIKey is IFQZJOYIMGMJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O6S/c9-8(10,11)20(18,19)12-6-2-1-4(13(16)17)3-5(6)7(14)15/h1-3,12H,(H,14,15).
What are the key properties of 5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid?
5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid has a molecular weight of 314.20 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid is sourced from PubChem (CID 63110787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).