3-nitro-4-(trifluoromethylsulfonyl)benzoic acid

C8H4F3NO6S — CID 20715686

IUPAC3-nitro-4-(trifluoromethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H4F3NO6S/c9-8(10,11)19(17,18)6-2-1-4(7(13)14)3-5(6)12(15)16/h1-3H,(H,13,14)
InChIKeyLBUQOEYNAYUJTI-UHFFFAOYSA-N
MW299.18 g/mol
LogP1.59
Rot. Bonds3

About 3-nitro-4-(trifluoromethylsulfonyl)benzoic acid

3-nitro-4-(trifluoromethylsulfonyl)benzoic acid (PubChem CID 20715686) has the molecular formula C8H4F3NO6S and a molecular weight of 299.18 g/mol. Its IUPAC name is 3-nitro-4-(trifluoromethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-nitro-4-(trifluoromethylsulfonyl)benzoic acid
PubChem CID20715686
Molecular FormulaC8H4F3NO6S
Molecular Weight299.18 g/mol
Exact Mass298.97
IUPAC Name3-nitro-4-(trifluoromethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H4F3NO6S/c9-8(10,11)19(17,18)6-2-1-4(7(13)14)3-5(6)12(15)16/h1-3H,(H,13,14)
InChIKeyLBUQOEYNAYUJTI-UHFFFAOYSA-N
XLogP1.59
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 51.59
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

Benzoic acid, 4-(methylsulfonyl)-2-nitro-
CID 184292
4-[(4-Methylphenyl)sulfanyl]-3-nitrobenzoic acid
CID 706203
4-[(2,4-Dinitrophenyl)sulfonyl]benzoic acid
CID 4055330
2-{[2,6-Dinitro-4-(trifluoromethyl)phenyl]thio}benzoic acid
CID 2803887
2-[(2-Nitrophenyl)sulfanyl]benzoic acid
CID 376978
4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid
CID 689076
3-(Chlorosulfonyl)-5-nitrobenzoic acid
CID 43118889
2-Nitro-4-carboxyphenylsulfenyl chloride
CID 152268
4-Methylthio-3-nitrobenzoic acid
CID 542531
4-(Methylsulphonyl)-3-nitrobenzoic acid
CID 2723871
Methyl 4-(chlorosulfonyl)-3-nitrobenzoate
CID 11208244
2-(Methylthio)-5-nitrobenzoic acid
CID 23499961

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(trifluoromethylsulfonyl)benzoic acid?
The IUPAC name of 3-nitro-4-(trifluoromethylsulfonyl)benzoic acid (CID 20715686) is 3-nitro-4-(trifluoromethylsulfonyl)benzoic acid.
What is the SMILES notation for 3-nitro-4-(trifluoromethylsulfonyl)benzoic acid?
The canonical SMILES for 3-nitro-4-(trifluoromethylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(trifluoromethylsulfonyl)benzoic acid?
The InChIKey is LBUQOEYNAYUJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO6S/c9-8(10,11)19(17,18)6-2-1-4(7(13)14)3-5(6)12(15)16/h1-3H,(H,13,14).
What are the key properties of 3-nitro-4-(trifluoromethylsulfonyl)benzoic acid?
3-nitro-4-(trifluoromethylsulfonyl)benzoic acid has a molecular weight of 299.18 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(trifluoromethylsulfonyl)benzoic acid is sourced from PubChem (CID 20715686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).