2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C55H64BrF3O10S2 — CID 157086836

About 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 157086836) has the molecular formula C55H64BrF3O10S2 and a molecular weight of 1086.14 g/mol. Its IUPAC name is 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 157086836
• Molecular Formula: C55H64BrF3O10S2
• Molecular Weight: 1086.14 g/mol
• Exact Mass: 1084.31
• IUPAC Name: 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• SMILES: CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1Br.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C18H13S.C15H16BrF3O7S.C12H22O2.C10H14O/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-8(2)13(20)25-11-6-9(4-5-10(11)16)14(21)26-12(15(17,18)19)7-27(22,23)24;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h1-13H;4-6,8,12H,3,7H2,1-2H3,(H,22,23,24);5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;/p-1
• InChIKey: AEENNCSYPSPOKO-UHFFFAOYSA-M
• XLogP: 14.97
• TPSA: 156.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.14
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 157086836) is 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1Br.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is AEENNCSYPSPOKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13S.C15H16BrF3O7S.C12H22O2.C10H14O/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-8(2)13(20)25-11-6-9(4-5-10(11)16)14(21)26-12(15(17,18)19)7-27(22,23)24;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h1-13H;4-6,8,12H,3,7H2,1-2H3,(H,22,23,24);5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;/p-1.

What are the key properties of 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1086.14 g/mol, XLogP of 14.97, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 157086836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).