2-[4-(benzenesulfonyl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-(benzenesulfonyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-benzoylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-phenylpropan-2-yl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetrafluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3,4,5-trifluorobenzoyl)oxypropane-1-sulfonate

C118H78F43O51S11-9 — CID 158578859

About 2-[4-(benzenesulfonyl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-(benzenesulfonyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-benzoylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-phenylpropan-2-yl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetrafluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3,4,5-trifluorobenzoyl)oxypropane-1-sulfonate

2-[4-(benzenesulfonyl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-(benzenesulfonyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-benzoylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-phenylpropan-2-yl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetrafluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3,4,5-trifluorobenzoyl)oxypropane-1-sulfonate (PubChem CID 158578859) has the molecular formula C118H78F43O51S11-9 and a molecular weight of 3481.52 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-(benzenesulfonyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-benzoylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-phenylpropan-2-yl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetrafluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3,4,5-trifluorobenzoyl)oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[4-(benzenesulfonyl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-(benzenesulfonyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-benzoylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-phenylpropan-2-yl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetrafluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3,4,5-trifluorobenzoyl)oxypropane-1-sulfonate
• PubChem CID: 158578859
• Molecular Formula: C118H78F43O51S11-9
• Molecular Weight: 3481.52 g/mol
• Exact Mass: 3478.98
• IUPAC Name: 2-[4-(benzenesulfonyl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-(benzenesulfonyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-benzoylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-phenylpropan-2-yl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetrafluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3,4,5-trifluorobenzoyl)oxypropane-1-sulfonate
• SMILES: CC(C)(c1ccccc1)c1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)c(F)cc(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)cc(F)cc1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)ccc(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(F)c(F)c(F)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(C(=O)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(F)c(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(OS(=O)(=O)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C19H19F3O5S.C17H13F3O6S.C16H13F3O8S2.C16H13F3O7S2.C10H5F7O5S.4C10H6F6O5S/c1-18(2,14-6-4-3-5-7-14)15-10-8-13(9-11-15)17(23)27-16(19(20,21)22)12-28(24,25)26;18-17(19,20)14(10-27(23,24)25)26-16(22)13-8-6-12(7-9-13)15(21)11-4-2-1-3-5-11;17-16(18,19)14(10-28(21,22)23)26-15(20)11-6-8-12(9-7-11)27-29(24,25)13-4-2-1-3-5-13;17-16(18,19)14(10-27(21,22)23)26-15(20)11-6-8-13(9-7-11)28(24,25)12-4-2-1-3-5-12;11-3-1-4(12)8(14)6(7(3)13)9(18)22-5(10(15,16)17)2-23(19,20)21;11-4-1-5(12)8(6(13)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20;11-5-1-4(2-6(12)8(5)13)9(17)21-7(10(14,15)16)3-22(18,19)20;11-4-1-2-5(12)8(13)7(4)9(17)21-6(10(14,15)16)3-22(18,19)20;11-5-2-1-4(7(12)8(5)13)9(17)21-6(10(14,15)16)3-22(18,19)20/h3-11,16H,12H2,1-2H3,(H,24,25,26);1-9,14H,10H2,(H,23,24,25);1-9,14H,10H2,(H,21,22,23);1-9,14H,10H2,(H,21,22,23);1,5H,2H2,(H,19,20,21);2*1-2,7H,3H2,(H,18,19,20);2*1-2,6H,3H2,(H,18,19,20)/p-9
• InChIKey: HSZPYDQXZVKHFN-UHFFFAOYSA-E
• XLogP: 19.26
• TPSA: 846.08 Ų
• H-Bond Acceptors: 51
• Rotatable Bonds: 45
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3481.52
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-(benzenesulfonyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-benzoylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-phenylpropan-2-yl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetrafluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3,4,5-trifluorobenzoyl)oxypropane-1-sulfonate?

The IUPAC name of 2-[4-(benzenesulfonyl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-(benzenesulfonyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-benzoylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-phenylpropan-2-yl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetrafluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3,4,5-trifluorobenzoyl)oxypropane-1-sulfonate (CID 158578859) is 2-[4-(benzenesulfonyl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-(benzenesulfonyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-benzoylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-phenylpropan-2-yl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetrafluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3,4,5-trifluorobenzoyl)oxypropane-1-sulfonate.

What is the SMILES notation for 2-[4-(benzenesulfonyl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-(benzenesulfonyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-benzoylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-phenylpropan-2-yl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetrafluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3,4,5-trifluorobenzoyl)oxypropane-1-sulfonate?

The canonical SMILES for 2-[4-(benzenesulfonyl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-(benzenesulfonyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-benzoylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-phenylpropan-2-yl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetrafluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3,4,5-trifluorobenzoyl)oxypropane-1-sulfonate is CC(C)(c1ccccc1)c1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)c(F)cc(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)cc(F)cc1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)ccc(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(F)c(F)c(F)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(C(=O)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(F)c(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(OS(=O)(=O)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(S(=O)(=O)c2ccccc2)cc1.

What is the InChIKey of 2-[4-(benzenesulfonyl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-(benzenesulfonyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-benzoylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-phenylpropan-2-yl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetrafluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3,4,5-trifluorobenzoyl)oxypropane-1-sulfonate?

The InChIKey is HSZPYDQXZVKHFN-UHFFFAOYSA-E. The full InChI is InChI=1S/C19H19F3O5S.C17H13F3O6S.C16H13F3O8S2.C16H13F3O7S2.C10H5F7O5S.4C10H6F6O5S/c1-18(2,14-6-4-3-5-7-14)15-10-8-13(9-11-15)17(23)27-16(19(20,21)22)12-28(24,25)26;18-17(19,20)14(10-27(23,24)25)26-16(22)13-8-6-12(7-9-13)15(21)11-4-2-1-3-5-11;17-16(18,19)14(10-28(21,22)23)26-15(20)11-6-8-12(9-7-11)27-29(24,25)13-4-2-1-3-5-13;17-16(18,19)14(10-27(21,22)23)26-15(20)11-6-8-13(9-7-11)28(24,25)12-4-2-1-3-5-12;11-3-1-4(12)8(14)6(7(3)13)9(18)22-5(10(15,16)17)2-23(19,20)21;11-4-1-5(12)8(6(13)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20;11-5-1-4(2-6(12)8(5)13)9(17)21-7(10(14,15)16)3-22(18,19)20;11-4-1-2-5(12)8(13)7(4)9(17)21-6(10(14,15)16)3-22(18,19)20;11-5-2-1-4(7(12)8(5)13)9(17)21-6(10(14,15)16)3-22(18,19)20/h3-11,16H,12H2,1-2H3,(H,24,25,26);1-9,14H,10H2,(H,23,24,25);1-9,14H,10H2,(H,21,22,23);1-9,14H,10H2,(H,21,22,23);1,5H,2H2,(H,19,20,21);2*1-2,7H,3H2,(H,18,19,20);2*1-2,6H,3H2,(H,18,19,20)/p-9.

What are the key properties of 2-[4-(benzenesulfonyl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-(benzenesulfonyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-benzoylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-phenylpropan-2-yl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetrafluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3,4,5-trifluorobenzoyl)oxypropane-1-sulfonate?

2-[4-(benzenesulfonyl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-(benzenesulfonyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-benzoylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-phenylpropan-2-yl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetrafluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3,4,5-trifluorobenzoyl)oxypropane-1-sulfonate has a molecular weight of 3481.52 g/mol, XLogP of 19.26, 45 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(benzenesulfonyl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-(benzenesulfonyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-benzoylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-phenylpropan-2-yl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetrafluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trifluorobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3,4,5-trifluorobenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 158578859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).