3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid

C14H12Br3F3O7S — CID 157183476

IUPAC3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid
SMILESO=C(CCCC(=O)OC(CS(=O)(=O)O)C(F)(F)F)Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C14H12Br3F3O7S/c15-7-4-8(16)13(9(17)5-7)27-12(22)3-1-2-11(21)26-10(14(18,19)20)6-28(23,24)25/h4-5,10H,1-3,6H2,(H,23,24,25)
InChIKeyCLYYAAWKVZIWOM-UHFFFAOYSA-N
MW621.02 g/mol
LogP4.41
Rot. Bonds8

About 3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid (PubChem CID 157183476) has the molecular formula C14H12Br3F3O7S and a molecular weight of 621.02 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid
PubChem CID157183476
Molecular FormulaC14H12Br3F3O7S
Molecular Weight621.02 g/mol
Exact Mass617.78
IUPAC Name3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid
SMILESO=C(CCCC(=O)OC(CS(=O)(=O)O)C(F)(F)F)Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C14H12Br3F3O7S/c15-7-4-8(16)13(9(17)5-7)27-12(22)3-1-2-11(21)26-10(14(18,19)20)6-28(23,24)25/h4-5,10H,1-3,6H2,(H,23,24,25)
InChIKeyCLYYAAWKVZIWOM-UHFFFAOYSA-N
XLogP4.41
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.02
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid
CID 157183473
3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid
CID 129061685
2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061687
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
3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid
CID 159582779
2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061713
3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid
CID 159190488
2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid
CID 162607525
(2,4,6-tribromophenyl) propanoate
CID 3018659
2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 159813657
(2,4-dibromo-6-chlorophenyl) pentanoate
CID 90878938
3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid
CID 154612020

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid (CID 157183476) is 3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid is O=C(CCCC(=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-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid?
The InChIKey is CLYYAAWKVZIWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br3F3O7S/c15-7-4-8(16)13(9(17)5-7)27-12(22)3-1-2-11(21)26-10(14(18,19)20)6-28(23,24)25/h4-5,10H,1-3,6H2,(H,23,24,25).
What are the key properties of 3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid has a molecular weight of 621.02 g/mol, XLogP of 4.41, 8 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-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 157183476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).