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

C19H20Br3F3O7S — CID 158332579

IUPAC3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid
SMILESO=C(Oc1c(Br)cc(Br)cc1Br)C1CCCCCCC1C(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C19H20Br3F3O7S/c20-10-7-13(21)16(14(22)8-10)32-18(27)12-6-4-2-1-3-5-11(12)17(26)31-15(19(23,24)25)9-33(28,29)30/h7-8,11-12,15H,1-6,9H2,(H,28,29,30)
InChIKeyYDMJJBHWXXOQMG-UHFFFAOYSA-N
MW689.13 g/mol
LogP5.83
Rot. Bonds6

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

3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid (PubChem CID 158332579) has the molecular formula C19H20Br3F3O7S and a molecular weight of 689.13 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid
PubChem CID158332579
Molecular FormulaC19H20Br3F3O7S
Molecular Weight689.13 g/mol
Exact Mass685.84
IUPAC Name3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid
SMILESO=C(Oc1c(Br)cc(Br)cc1Br)C1CCCCCCC1C(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C19H20Br3F3O7S/c20-10-7-13(21)16(14(22)8-10)32-18(27)12-6-4-2-1-3-5-11(12)17(26)31-15(19(23,24)25)9-33(28,29)30/h7-8,11-12,15H,1-6,9H2,(H,28,29,30)
InChIKeyYDMJJBHWXXOQMG-UHFFFAOYSA-N
XLogP5.83
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.13
LogP ≤ 55.83
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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid (CID 158332579) is 3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid is O=C(Oc1c(Br)cc(Br)cc1Br)C1CCCCCCC1C(=O)OC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid?
The InChIKey is YDMJJBHWXXOQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br3F3O7S/c20-10-7-13(21)16(14(22)8-10)32-18(27)12-6-4-2-1-3-5-11(12)17(26)31-15(19(23,24)25)9-33(28,29)30/h7-8,11-12,15H,1-6,9H2,(H,28,29,30).
What are the key properties of 3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid has a molecular weight of 689.13 g/mol, XLogP of 5.83, 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-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 158332579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).