2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium)

C94H66Br5F9O21S6 — CID 161140216

IUPAC2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium)
SMILESC=C(C)C(=O)Oc1c(Br)cc(Br)cc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=CC(=O)Oc1c(Br)cc(Br)cc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=CC(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1Br.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/3C18H13S.C14H11Br2F3O7S.C13H9Br2F3O7S.C13H10BrF3O7S/c3*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-6(2)12(20)26-11-8(3-7(15)4-9(11)16)13(21)25-10(14(17,18)19)5-27(22,23)24;1-2-10(19)25-11-7(3-6(14)4-8(11)15)12(20)24-9(13(16,17)18)5-26(21,22)23;1-2-11(18)23-9-5-7(3-4-8(9)14)12(19)24-10(13(15,16)17)6-25(20,21)22/h3*1-13H;3-4,10H,1,5H2,2H3,(H,22,23,24);2-4,9H,1,5H2,(H,21,22,23);2-5,10H,1,6H2,(H,20,21,22)/q3*+1;;;/p-3
InChIKeyUNIOOCKRDNQTTG-UHFFFAOYSA-K
MW2294.44 g/mol
LogP25.63
Rot. Bonds21

About 2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium)

2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium) (PubChem CID 161140216) has the molecular formula C94H66Br5F9O21S6 and a molecular weight of 2294.44 g/mol. Its IUPAC name is 2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium).

Molecular Properties

Compound Name2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium)
PubChem CID161140216
Molecular FormulaC94H66Br5F9O21S6
Molecular Weight2294.44 g/mol
Exact Mass2287.82
IUPAC Name2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium)
SMILESC=C(C)C(=O)Oc1c(Br)cc(Br)cc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=CC(=O)Oc1c(Br)cc(Br)cc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=CC(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1Br.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/3C18H13S.C14H11Br2F3O7S.C13H9Br2F3O7S.C13H10BrF3O7S/c3*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-6(2)12(20)26-11-8(3-7(15)4-9(11)16)13(21)25-10(14(17,18)19)5-27(22,23)24;1-2-10(19)25-11-7(3-6(14)4-8(11)15)12(20)24-9(13(16,17)18)5-26(21,22)23;1-2-11(18)23-9-5-7(3-4-8(9)14)12(19)24-10(13(15,16)17)6-25(20,21)22/h3*1-13H;3-4,10H,1,5H2,2H3,(H,22,23,24);2-4,9H,1,5H2,(H,21,22,23);2-5,10H,1,6H2,(H,20,21,22)/q3*+1;;;/p-3
InChIKeyUNIOOCKRDNQTTG-UHFFFAOYSA-K
XLogP25.63
TPSA329.40 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002294.44
LogP ≤ 525.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium) with MolForge

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Related Compounds

2-[3,5-Diiodo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-diiodo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(4-iodo-3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
CID 157814068
2-[2,2-Bis[(2-iodo-2-methylpropanoyl)oxymethyl]butanoyloxy]-1,1-difluoropropane-1-sulfonate;2-[3-bromo-4-(2-iodopropanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-(3-fluorophenyl)dibenzothiophen-5-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[3-iodo-5-(2-iodopropanoyloxy)benzoyl]oxyethanesulfonate;5-(4-iodophenyl)dibenzothiophen-5-ium;2-[4-(2-iodopropanoyloxy)cyclohexanecarbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium
CID 160311100
(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
2-(3,5-Dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyliodanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
CID 161212289
2-(3,5-Dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-4-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
CID 161454753
2-[3-Bromo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-bromo-3-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium
CID 161940200
2-(3-Bromo-5-hydroxybenzoyl)oxyethanesulfonate;2-(5-bromo-2-hydroxybenzoyl)oxyethanesulfonate;5-(4-fluorophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium
CID 161727989

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium)?
The IUPAC name of 2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium) (CID 161140216) is 2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium).
What is the SMILES notation for 2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium)?
The canonical SMILES for 2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium) is C=C(C)C(=O)Oc1c(Br)cc(Br)cc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=CC(=O)Oc1c(Br)cc(Br)cc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=CC(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1Br.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium)?
The InChIKey is UNIOOCKRDNQTTG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H13S.C14H11Br2F3O7S.C13H9Br2F3O7S.C13H10BrF3O7S/c3*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-6(2)12(20)26-11-8(3-7(15)4-9(11)16)13(21)25-10(14(17,18)19)5-27(22,23)24;1-2-10(19)25-11-7(3-6(14)4-8(11)15)12(20)24-9(13(16,17)18)5-26(21,22)23;1-2-11(18)23-9-5-7(3-4-8(9)14)12(19)24-10(13(15,16)17)6-25(20,21)22/h3*1-13H;3-4,10H,1,5H2,2H3,(H,22,23,24);2-4,9H,1,5H2,(H,21,22,23);2-5,10H,1,6H2,(H,20,21,22)/q3*+1;;;/p-3.
What are the key properties of 2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium)?
2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium) has a molecular weight of 2294.44 g/mol, XLogP of 25.63, 21 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium) is sourced from PubChem (CID 161140216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).