3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid

C8H4F3NO7S — CID 151161089

IUPAC3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H4F3NO7S/c9-8(10,11)20(17,18)19-6-4(7(13)14)2-1-3-5(6)12(15)16/h1-3H,(H,13,14)
InChIKeyNAGVVUXUHHPYMO-UHFFFAOYSA-N
MW315.18 g/mol
LogP1.52
Rot. Bonds4

About 3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid

3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid (PubChem CID 151161089) has the molecular formula C8H4F3NO7S and a molecular weight of 315.18 g/mol. Its IUPAC name is 3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid.

Molecular Properties

Compound Name3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
PubChem CID151161089
Molecular FormulaC8H4F3NO7S
Molecular Weight315.18 g/mol
Exact Mass314.97
IUPAC Name3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H4F3NO7S/c9-8(10,11)20(17,18)19-6-4(7(13)14)2-1-3-5(6)12(15)16/h1-3H,(H,13,14)
InChIKeyNAGVVUXUHHPYMO-UHFFFAOYSA-N
XLogP1.52
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 51.52
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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CID 122200849
3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 112576193
5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 23033925
(2-nitronaphthalen-1-yl) trifluoromethanesulfonate
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2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
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(3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate
CID 21018123
(3-nitro-2-pyridinyl) trifluoromethanesulfonate
CID 3252111
3-nitro-2-phenyldiazenyloxybenzoic acid
CID 68720554
2-(3-methylbutoxy)-3-nitrobenzoic acid
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CID 70569621
CID 70569621

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid?
The IUPAC name of 3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid (CID 151161089) is 3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid.
What is the SMILES notation for 3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid?
The canonical SMILES for 3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid?
The InChIKey is NAGVVUXUHHPYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO7S/c9-8(10,11)20(17,18)19-6-4(7(13)14)2-1-3-5(6)12(15)16/h1-3H,(H,13,14).
What are the key properties of 3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid?
3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid has a molecular weight of 315.18 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid is sourced from PubChem (CID 151161089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).