2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol

C58H66Br2F4O9S2 — CID 157426374

IUPAC2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol
SMILESBrc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1Br.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)c(F)c1
InChIInChI=1S/C18H14BrS.C15H16BrF3O7S.C15H23FO.C10H14O/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;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;1-6-11(3)12-8-9-14(13(16)10-12)17-15(4,5)7-2;1-3-8(2)9-4-6-10(11)7-5-9/h1-14H;4-6,8,12H,3,7H2,1-2H3,(H,22,23,24);8-11H,6-7H2,1-5H3;4-8,11H,3H2,1-2H3/q+1;;;/p-1
InChIKeyBPZUUHPYWAPXFO-UHFFFAOYSA-M
MW1207.09 g/mol
LogP16.39
Rot. Bonds17

About 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol

2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol (PubChem CID 157426374) has the molecular formula C58H66Br2F4O9S2 and a molecular weight of 1207.09 g/mol. Its IUPAC name is 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol.

Molecular Properties

Compound Name2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol
PubChem CID157426374
Molecular FormulaC58H66Br2F4O9S2
Molecular Weight1207.09 g/mol
Exact Mass1204.25
IUPAC Name2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol
SMILESBrc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1Br.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)c(F)c1
InChIInChI=1S/C18H14BrS.C15H16BrF3O7S.C15H23FO.C10H14O/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;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;1-6-11(3)12-8-9-14(13(16)10-12)17-15(4,5)7-2;1-3-8(2)9-4-6-10(11)7-5-9/h1-14H;4-6,8,12H,3,7H2,1-2H3,(H,22,23,24);8-11H,6-7H2,1-5H3;4-8,11H,3H2,1-2H3/q+1;;;/p-1
InChIKeyBPZUUHPYWAPXFO-UHFFFAOYSA-M
XLogP16.39
TPSA139.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001207.09
LogP ≤ 516.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-Butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate
CID 157476163
4-bromo-2-fluorobenzoic acid;5-[4-[[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene;3-fluoro-4-(3,4,5-trifluorophenyl)phenol;2-(4-propylcyclohexyl)-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate
CID 157602782
4-Butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate
CID 159895714
4-(4-bromophenyl)benzoic acid;5-[[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-propylbenzoic acid;2-(4-propylphenyl)-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate
CID 160222084
(4-Bromophenyl)-diphenylsulfanium;2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
CID 160526991
2-[4-Bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 161420356

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol?
The IUPAC name of 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol (CID 157426374) is 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol.
What is the SMILES notation for 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol?
The canonical SMILES for 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol is Brc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1Br.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)c(F)c1.
What is the InChIKey of 2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol?
The InChIKey is BPZUUHPYWAPXFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14BrS.C15H16BrF3O7S.C15H23FO.C10H14O/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;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;1-6-11(3)12-8-9-14(13(16)10-12)17-15(4,5)7-2;1-3-8(2)9-4-6-10(11)7-5-9/h1-14H;4-6,8,12H,3,7H2,1-2H3,(H,22,23,24);8-11H,6-7H2,1-5H3;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-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol?
2-[4-bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol has a molecular weight of 1207.09 g/mol, XLogP of 16.39, 17 rotatable bonds, 1 hydrogen bond donors, and 9 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-bromophenyl)-diphenylsulfanium;4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol is sourced from PubChem (CID 157426374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).