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

C84H58Br7F9O17S6 — CID 161454753

IUPAC2-(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
SMILESO=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(Br)cc(Br)cc1Br.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)c(O)c(Br)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H13S.C18H15S.C10H6Br3F3O5S.2C10H7Br2F3O6S/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-4-1-5(12)8(6(13)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20;11-4-1-5(8(16)6(12)2-4)9(17)21-7(10(13,14)15)3-22(18,19)20;11-5-1-4(2-6(12)8(5)16)9(17)21-7(10(13,14)15)3-22(18,19)20/h2*1-13H;1-15H;1-2,7H,3H2,(H,18,19,20);2*1-2,7,16H,3H2,(H,18,19,20)/q3*+1;;;/p-3
InChIKeyWAZVYSWYMLPQDY-UHFFFAOYSA-K
MW2262.08 g/mol
LogP24.95
Rot. Bonds17

About 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

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 (PubChem CID 161454753) has the molecular formula C84H58Br7F9O17S6 and a molecular weight of 2262.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID161454753
Molecular FormulaC84H58Br7F9O17S6
Molecular Weight2262.08 g/mol
Exact Mass2253.61
IUPAC Name2-(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
SMILESO=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(Br)cc(Br)cc1Br.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)c(O)c(Br)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H13S.C18H15S.C10H6Br3F3O5S.2C10H7Br2F3O6S/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-4-1-5(12)8(6(13)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20;11-4-1-5(8(16)6(12)2-4)9(17)21-7(10(13,14)15)3-22(18,19)20;11-5-1-4(2-6(12)8(5)16)9(17)21-7(10(13,14)15)3-22(18,19)20/h2*1-13H;1-15H;1-2,7H,3H2,(H,18,19,20);2*1-2,7,16H,3H2,(H,18,19,20)/q3*+1;;;/p-3
InChIKeyWAZVYSWYMLPQDY-UHFFFAOYSA-K
XLogP24.95
TPSA290.96 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002262.08
LogP ≤ 524.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(Br)cc(Br)cc1Br.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)c(O)c(Br)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is WAZVYSWYMLPQDY-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H13S.C18H15S.C10H6Br3F3O5S.2C10H7Br2F3O6S/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-4-1-5(12)8(6(13)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20;11-4-1-5(8(16)6(12)2-4)9(17)21-7(10(13,14)15)3-22(18,19)20;11-5-1-4(2-6(12)8(5)16)9(17)21-7(10(13,14)15)3-22(18,19)20/h2*1-13H;1-15H;1-2,7H,3H2,(H,18,19,20);2*1-2,7,16H,3H2,(H,18,19,20)/q3*+1;;;/p-3.
What are the key properties of 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?
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 has a molecular weight of 2262.08 g/mol, XLogP of 24.95, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161454753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).