2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]acetic acid

C9H7F3N2O6S — CID 2771000

IUPAC2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]acetic acid
SMILESO=C(O)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N2O6S/c10-9(11,12)21(19,20)5-1-2-6(13-4-8(15)16)7(3-5)14(17)18/h1-3,13H,4H2,(H,15,16)
InChIKeyQEJMYQCKCUXUMZ-UHFFFAOYSA-N
MW328.22 g/mol
LogP1.38
Rot. Bonds5

About 2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]acetic acid

2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]acetic acid (PubChem CID 2771000) has the molecular formula C9H7F3N2O6S and a molecular weight of 328.22 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]acetic acid
PubChem CID2771000
Molecular FormulaC9H7F3N2O6S
Molecular Weight328.22 g/mol
Exact Mass328.00
IUPAC Name2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]acetic acid
SMILESO=C(O)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N2O6S/c10-9(11,12)21(19,20)5-1-2-6(13-4-8(15)16)7(3-5)14(17)18/h1-3,13H,4H2,(H,15,16)
InChIKeyQEJMYQCKCUXUMZ-UHFFFAOYSA-N
XLogP1.38
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-nitro-4-(trifluoromethylsulfonyl)anilino]acetic acid?
The IUPAC name of 2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]acetic acid (CID 2771000) is 2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]acetic acid?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]acetic acid is O=C(O)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]acetic acid?
The InChIKey is QEJMYQCKCUXUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O6S/c10-9(11,12)21(19,20)5-1-2-6(13-4-8(15)16)7(3-5)14(17)18/h1-3,13H,4H2,(H,15,16).
What are the key properties of 2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]acetic acid?
2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]acetic acid has a molecular weight of 328.22 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]acetic acid is sourced from PubChem (CID 2771000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).