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

C10H8BrF3O5S — CID 129061693

IUPAC2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrF3O5S/c11-7-3-1-6(2-4-7)9(15)19-8(10(12,13)14)5-20(16,17)18/h1-4,8H,5H2,(H,16,17,18)
InChIKeyQNEMNJRWZFUFFT-UHFFFAOYSA-N
MW377.13 g/mol
LogP2.42
Rot. Bonds4

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

2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 129061693) has the molecular formula C10H8BrF3O5S and a molecular weight of 377.13 g/mol. Its IUPAC name is 2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID129061693
Molecular FormulaC10H8BrF3O5S
Molecular Weight377.13 g/mol
Exact Mass375.92
IUPAC Name2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrF3O5S/c11-7-3-1-6(2-4-7)9(15)19-8(10(12,13)14)5-20(16,17)18/h1-4,8H,5H2,(H,16,17,18)
InChIKeyQNEMNJRWZFUFFT-UHFFFAOYSA-N
XLogP2.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.13
LogP ≤ 52.42
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-(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
2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061713
2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061687
2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 157336379
3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid
CID 158485798
2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 161191319
CID 158808190
CID 158808190
CID 174065471
CID 174065471
3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid
CID 157183473
2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 158223405
[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate
CID 131870725

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 129061693) is 2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is QNEMNJRWZFUFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O5S/c11-7-3-1-6(2-4-7)9(15)19-8(10(12,13)14)5-20(16,17)18/h1-4,8H,5H2,(H,16,17,18).
What are the key properties of 2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 377.13 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 129061693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).