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

C55H65Br2F3O10S2 — CID 161420356

IUPAC2-[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
SMILESBrc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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
InChIInChI=1S/C18H14BrS.C15H16BrF3O7S.C12H22O2.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;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h1-14H;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
InChIKeyVWQMQODSADTBKY-UHFFFAOYSA-M
MW1167.05 g/mol
LogP14.78
Rot. Bonds15

About 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

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 (PubChem CID 161420356) has the molecular formula C55H65Br2F3O10S2 and a molecular weight of 1167.05 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-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[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
PubChem CID161420356
Molecular FormulaC55H65Br2F3O10S2
Molecular Weight1167.05 g/mol
Exact Mass1164.23
IUPAC Name2-[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
SMILESBrc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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
InChIInChI=1S/C18H14BrS.C15H16BrF3O7S.C12H22O2.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;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h1-14H;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
InChIKeyVWQMQODSADTBKY-UHFFFAOYSA-M
XLogP14.78
TPSA156.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.05
LogP ≤ 514.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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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-ylphenol;2-[2,4-diiodo-5-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157178026
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
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-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-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
4-Butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 161201321
4-Butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate
CID 162216728
4-Butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 164967968

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-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of 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) is 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.
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-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for 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 is Brc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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.
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-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is VWQMQODSADTBKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14BrS.C15H16BrF3O7S.C12H22O2.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;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h1-14H;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-bromophenyl)-diphenylsulfanium;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate?
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 has a molecular weight of 1167.05 g/mol, XLogP of 14.78, 15 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-bromophenyl)-diphenylsulfanium;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 161420356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).