4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid

C9H6BrF3O6S — CID 154356835

IUPAC4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCOc1cc(C(=O)O)cc(OS(=O)(=O)C(F)(F)F)c1Br
InChIInChI=1S/C9H6BrF3O6S/c1-18-5-2-4(8(14)15)3-6(7(5)10)19-20(16,17)9(11,12)13/h2-3H,1H3,(H,14,15)
InChIKeyNVXCGQDFESAPKK-UHFFFAOYSA-N
MW379.11 g/mol
LogP2.38
Rot. Bonds4

About 4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid

4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid (PubChem CID 154356835) has the molecular formula C9H6BrF3O6S and a molecular weight of 379.11 g/mol. Its IUPAC name is 4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid
PubChem CID154356835
Molecular FormulaC9H6BrF3O6S
Molecular Weight379.11 g/mol
Exact Mass377.90
IUPAC Name4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCOc1cc(C(=O)O)cc(OS(=O)(=O)C(F)(F)F)c1Br
InChIInChI=1S/C9H6BrF3O6S/c1-18-5-2-4(8(14)15)3-6(7(5)10)19-20(16,17)9(11,12)13/h2-3H,1H3,(H,14,15)
InChIKeyNVXCGQDFESAPKK-UHFFFAOYSA-N
XLogP2.38
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.11
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3,4-dibromo-5-methoxybenzoic acid
CID 171002426
(5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate
CID 177474316
3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 10990645
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 43622512
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
4-bromo-3,5-dimethoxy-N-methylbenzamide
CID 47122657
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
(5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 122231823
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid?
The IUPAC name of 4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid (CID 154356835) is 4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid.
What is the SMILES notation for 4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid?
The canonical SMILES for 4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid is COc1cc(C(=O)O)cc(OS(=O)(=O)C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid?
The InChIKey is NVXCGQDFESAPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O6S/c1-18-5-2-4(8(14)15)3-6(7(5)10)19-20(16,17)9(11,12)13/h2-3H,1H3,(H,14,15).
What are the key properties of 4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid?
4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid has a molecular weight of 379.11 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid is sourced from PubChem (CID 154356835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).