2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid

C25H19Br6F3O9S — CID 157090699

About 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid

2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid (PubChem CID 157090699) has the molecular formula C25H19Br6F3O9S and a molecular weight of 1031.90 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
• PubChem CID: 157090699
• Molecular Formula: C25H19Br6F3O9S
• Molecular Weight: 1031.90 g/mol
• Exact Mass: 1025.58
• IUPAC Name: 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
• SMILES: CC(CS(=O)(=O)O)(OC(=O)C1CC(C(=O)Oc2c(Br)cc(Br)cc2Br)CC(C(=O)Oc2c(Br)cc(Br)cc2Br)C1)C(F)(F)F
• InChI: InChI=1S/C25H19Br6F3O9S/c1-24(25(32,33)34,9-44(38,39)40)43-23(37)12-3-10(21(35)41-19-15(28)5-13(26)6-16(19)29)2-11(4-12)22(36)42-20-17(30)7-14(27)8-18(20)31/h5-8,10-12H,2-4,9H2,1H3,(H,38,39,40)
• InChIKey: KMJGTUVONWWETJ-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.90
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?

The IUPAC name of 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid (CID 157090699) is 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid.

What is the SMILES notation for 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?

The canonical SMILES for 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid is CC(CS(=O)(=O)O)(OC(=O)C1CC(C(=O)Oc2c(Br)cc(Br)cc2Br)CC(C(=O)Oc2c(Br)cc(Br)cc2Br)C1)C(F)(F)F.

What is the InChIKey of 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?

The InChIKey is KMJGTUVONWWETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Br6F3O9S/c1-24(25(32,33)34,9-44(38,39)40)43-23(37)12-3-10(21(35)41-19-15(28)5-13(26)6-16(19)29)2-11(4-12)22(36)42-20-17(30)7-14(27)8-18(20)31/h5-8,10-12H,2-4,9H2,1H3,(H,38,39,40).

What are the key properties of 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?

2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid has a molecular weight of 1031.90 g/mol, XLogP of 8.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 157090699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).