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

C10H7BrF4O5S — CID 129061713

IUPAC2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)c1cccc(Br)c1F
InChIInChI=1S/C10H7BrF4O5S/c11-6-3-1-2-5(8(6)12)9(16)20-7(10(13,14)15)4-21(17,18)19/h1-3,7H,4H2,(H,17,18,19)
InChIKeyBAVBZGRHCXJZTH-UHFFFAOYSA-N
MW395.12 g/mol
LogP2.56
Rot. Bonds4

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

2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 129061713) has the molecular formula C10H7BrF4O5S and a molecular weight of 395.12 g/mol. Its IUPAC name is 2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID129061713
Molecular FormulaC10H7BrF4O5S
Molecular Weight395.12 g/mol
Exact Mass393.91
IUPAC Name2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)c1cccc(Br)c1F
InChIInChI=1S/C10H7BrF4O5S/c11-6-3-1-2-5(8(6)12)9(16)20-7(10(13,14)15)4-21(17,18)19/h1-3,7H,4H2,(H,17,18,19)
InChIKeyBAVBZGRHCXJZTH-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-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061687
3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid
CID 158485798
1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 106647523
2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 161191319
3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid
CID 157183473
1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 89480353
3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one
CID 106647099
CID 165107425
CID 165107425
2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 157336379
1-(3-bromo-2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 106645011
3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid
CID 159190488
2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 158104279

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 129061713) is 2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1cccc(Br)c1F.
What is the InChIKey of 2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is BAVBZGRHCXJZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF4O5S/c11-6-3-1-2-5(8(6)12)9(16)20-7(10(13,14)15)4-21(17,18)19/h1-3,7H,4H2,(H,17,18,19).
What are the key properties of 2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-(3-bromo-2-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-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 129061713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).