(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

C63H46Br2F8O14S4 — CID 160526991

About (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

(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 (PubChem CID 160526991) has the molecular formula C63H46Br2F8O14S4 and a molecular weight of 1467.11 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 160526991
• Molecular Formula: C63H46Br2F8O14S4
• Molecular Weight: 1467.11 g/mol
• Exact Mass: 1464.00
• IUPAC Name: (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
• SMILES: Brc1ccc([S+](c2ccccc2)c2ccccc2)cc1.C=C(C)C(=O)Oc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.C=CC(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1Br.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C18H14BrS.C18H13S.C14H11F5O7S.C13H10BrF3O7S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7(2)10(20)25-9-5-3-8(4-6-9)11(21)26-12(13(15,16)17)14(18,19)27(22,23)24;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/h1-14H;1-13H;3-6,12H,1H2,2H3,(H,22,23,24);2-5,10H,1,6H2,(H,20,21,22)/q2*+1;;/p-2
• InChIKey: QVAPPNNTOHIQJH-UHFFFAOYSA-L
• XLogP: 15.84
• TPSA: 219.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.11
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Brc1ccc([S+](c2ccccc2)c2ccccc2)cc1.C=C(C)C(=O)Oc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.C=CC(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1Br.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of (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?

The InChIKey is QVAPPNNTOHIQJH-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14BrS.C18H13S.C14H11F5O7S.C13H10BrF3O7S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7(2)10(20)25-9-5-3-8(4-6-9)11(21)26-12(13(15,16)17)14(18,19)27(22,23)24;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/h1-14H;1-13H;3-6,12H,1H2,2H3,(H,22,23,24);2-5,10H,1,6H2,(H,20,21,22)/q2*+1;;/p-2.

What are the key properties of (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?

(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 has a molecular weight of 1467.11 g/mol, XLogP of 15.84, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 160526991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).