2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid

C10H7BrF4O5S — CID 129061687

IUPAC2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccc(F)cc1Br
InChIInChI=1S/C10H7BrF4O5S/c11-7-3-5(12)1-2-6(7)9(16)20-8(10(13,14)15)4-21(17,18)19/h1-3,8H,4H2,(H,17,18,19)
InChIKeyZCFRIQRXFQNGGI-UHFFFAOYSA-N
MW395.12 g/mol
LogP2.56
Rot. Bonds4

About 2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 129061687) has the molecular formula C10H7BrF4O5S and a molecular weight of 395.12 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID129061687
Molecular FormulaC10H7BrF4O5S
Molecular Weight395.12 g/mol
Exact Mass393.91
IUPAC Name2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccc(F)cc1Br
InChIInChI=1S/C10H7BrF4O5S/c11-7-3-5(12)1-2-6(7)9(16)20-8(10(13,14)15)4-21(17,18)19/h1-3,8H,4H2,(H,17,18,19)
InChIKeyZCFRIQRXFQNGGI-UHFFFAOYSA-N
XLogP2.56
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.12
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061693
CID 158808190
CID 158808190
2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 159813657
3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid
CID 159037104
cyanomethyl 2-bromo-4-fluorobenzoate
CID 146417221
CID 165107425
CID 165107425
2-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide
CID 135362392
CID 174065471
CID 174065471
2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070552
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate
CID 18092138
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975537
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837440

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 129061687) is 2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccc(F)cc1Br.
What is the InChIKey of 2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is ZCFRIQRXFQNGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF4O5S/c11-7-3-5(12)1-2-6(7)9(16)20-8(10(13,14)15)4-21(17,18)19/h1-3,8H,4H2,(H,17,18,19).
What are the key properties of 2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 395.12 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 129061687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).