3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid

C12H8Br3F3O7S — CID 157183473

IUPAC3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid
SMILESO=C(CC(=O)OC(CS(=O)(=O)O)C(F)(F)F)Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H8Br3F3O7S/c13-5-1-6(14)11(7(15)2-5)25-10(20)3-9(19)24-8(12(16,17)18)4-26(21,22)23/h1-2,8H,3-4H2,(H,21,22,23)
InChIKeyMVHZYHIVPLURIK-UHFFFAOYSA-N
MW592.96 g/mol
LogP3.63
Rot. Bonds6

About 3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid (PubChem CID 157183473) has the molecular formula C12H8Br3F3O7S and a molecular weight of 592.96 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid
PubChem CID157183473
Molecular FormulaC12H8Br3F3O7S
Molecular Weight592.96 g/mol
Exact Mass589.75
IUPAC Name3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid
SMILESO=C(CC(=O)OC(CS(=O)(=O)O)C(F)(F)F)Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H8Br3F3O7S/c13-5-1-6(14)11(7(15)2-5)25-10(20)3-9(19)24-8(12(16,17)18)4-26(21,22)23/h1-2,8H,3-4H2,(H,21,22,23)
InChIKeyMVHZYHIVPLURIK-UHFFFAOYSA-N
XLogP3.63
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.96
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid
CID 157183476
3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid
CID 158332579
2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061693
2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061687
2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061713
3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid
CID 129061685
(2,4,6-tribromophenyl) propanoate
CID 3018659
2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 159813657
2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 159224588
(2,4,6-tribromophenyl) N-chlorosulfonylcarbamate
CID 116799018
(2,4,6-tribromophenyl) 2,2-dichloroacetate
CID 14365696
CID 165107425
CID 165107425

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid (CID 157183473) is 3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid is O=C(CC(=O)OC(CS(=O)(=O)O)C(F)(F)F)Oc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid?
The InChIKey is MVHZYHIVPLURIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br3F3O7S/c13-5-1-6(14)11(7(15)2-5)25-10(20)3-9(19)24-8(12(16,17)18)4-26(21,22)23/h1-2,8H,3-4H2,(H,21,22,23).
What are the key properties of 3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid has a molecular weight of 592.96 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 157183473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).