1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-trimethylbenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-trimethylbenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxypropanoyloxy]propane-1-sulfonate

C130H134F21O39S5-5 — CID 159017007

About 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-trimethylbenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-trimethylbenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxypropanoyloxy]propane-1-sulfonate

1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-trimethylbenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-trimethylbenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxypropanoyloxy]propane-1-sulfonate (PubChem CID 159017007) has the molecular formula C130H134F21O39S5-5 and a molecular weight of 2879.76 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-trimethylbenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-trimethylbenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxypropanoyloxy]propane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-trimethylbenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-trimethylbenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxypropanoyloxy]propane-1-sulfonate
• PubChem CID: 159017007
• Molecular Formula: C130H134F21O39S5-5
• Molecular Weight: 2879.76 g/mol
• Exact Mass: 2877.68
• IUPAC Name: 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-trimethylbenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-trimethylbenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxypropanoyloxy]propane-1-sulfonate
• SMILES: Cc1cc(C)c(C)c(C(=O)OC23CC4CC(C2)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(C4)C3)c1.Cc1cc(C)c(C)c(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.Cc1cc(C)c(C)c(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c3ccccc23)c1.Cc1cc(C)c(C)c(C(=O)Oc2cccc3c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc23)c1
• InChI: InChI=1S/C24H27F5O7S.2C24H21F3O7S.C24H30F2O7S.C18H21F5O4.C16H19F3O7S/c1-11-4-12(2)13(3)17(5-11)19(30)36-22-8-14-6-15(9-22)18(16(7-14)10-22)20(31)35-21(23(25,26)27)24(28,29)37(32,33)34;1-13-10-14(2)15(3)19(11-13)23(29)33-20-9-5-6-16-17(20)7-4-8-18(16)22(28)34-21(24(25,26)27)12-35(30,31)32;1-13-10-14(2)15(3)19(11-13)23(29)33-20-9-8-18(16-6-4-5-7-17(16)20)22(28)34-21(24(25,26)27)12-35(30,31)32;1-13-5-14(2)15(3)19(6-13)20(27)33-23-10-17-7-18(11-23)9-22(8-17,12-23)21(28)32-16(4)24(25,26)34(29,30)31;1-10-8-11(2)12(3)13(9-10)15(25)26-7-5-6-14(24)27-16(17(4,19)20)18(21,22)23;1-9-6-10(2)11(3)12(7-9)15(21)25-5-4-14(20)26-13(16(17,18)19)8-27(22,23)24/h4-5,14-16,18,21H,6-10H2,1-3H3,(H,32,33,34);2*4-11,21H,12H2,1-3H3,(H,30,31,32);5-6,16-18H,7-12H2,1-4H3,(H,29,30,31);8-9,16H,5-7H2,1-4H3;6-7,13H,4-5,8H2,1-3H3,(H,22,23,24)/p-5
• InChIKey: JTFIEJLNTOKIGC-UHFFFAOYSA-I
• XLogP: 24.84
• TPSA: 601.60 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 38
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2879.76
LogP ≤ 5	24.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-trimethylbenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-trimethylbenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxypropanoyloxy]propane-1-sulfonate?

The IUPAC name of 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-trimethylbenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-trimethylbenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxypropanoyloxy]propane-1-sulfonate (CID 159017007) is 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-trimethylbenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-trimethylbenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxypropanoyloxy]propane-1-sulfonate.

What is the SMILES notation for 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-trimethylbenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-trimethylbenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxypropanoyloxy]propane-1-sulfonate?

The canonical SMILES for 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-trimethylbenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-trimethylbenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxypropanoyloxy]propane-1-sulfonate is Cc1cc(C)c(C)c(C(=O)OC23CC4CC(C2)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(C4)C3)c1.Cc1cc(C)c(C)c(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.Cc1cc(C)c(C)c(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c3ccccc23)c1.Cc1cc(C)c(C)c(C(=O)Oc2cccc3c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc23)c1.

What is the InChIKey of 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-trimethylbenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-trimethylbenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxypropanoyloxy]propane-1-sulfonate?

The InChIKey is JTFIEJLNTOKIGC-UHFFFAOYSA-I. The full InChI is InChI=1S/C24H27F5O7S.2C24H21F3O7S.C24H30F2O7S.C18H21F5O4.C16H19F3O7S/c1-11-4-12(2)13(3)17(5-11)19(30)36-22-8-14-6-15(9-22)18(16(7-14)10-22)20(31)35-21(23(25,26)27)24(28,29)37(32,33)34;1-13-10-14(2)15(3)19(11-13)23(29)33-20-9-5-6-16-17(20)7-4-8-18(16)22(28)34-21(24(25,26)27)12-35(30,31)32;1-13-10-14(2)15(3)19(11-13)23(29)33-20-9-8-18(16-6-4-5-7-17(16)20)22(28)34-21(24(25,26)27)12-35(30,31)32;1-13-5-14(2)15(3)19(6-13)20(27)33-23-10-17-7-18(11-23)9-22(8-17,12-23)21(28)32-16(4)24(25,26)34(29,30)31;1-10-8-11(2)12(3)13(9-10)15(25)26-7-5-6-14(24)27-16(17(4,19)20)18(21,22)23;1-9-6-10(2)11(3)12(7-9)15(21)25-5-4-14(20)26-13(16(17,18)19)8-27(22,23)24/h4-5,14-16,18,21H,6-10H2,1-3H3,(H,32,33,34);2*4-11,21H,12H2,1-3H3,(H,30,31,32);5-6,16-18H,7-12H2,1-4H3,(H,29,30,31);8-9,16H,5-7H2,1-4H3;6-7,13H,4-5,8H2,1-3H3,(H,22,23,24)/p-5.

What are the key properties of 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-trimethylbenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-trimethylbenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxypropanoyloxy]propane-1-sulfonate?

1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-trimethylbenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-trimethylbenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxypropanoyloxy]propane-1-sulfonate has a molecular weight of 2879.76 g/mol, XLogP of 24.84, 38 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-trimethylbenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-trimethylbenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxypropanoyloxy]propane-1-sulfonate is sourced from PubChem (CID 159017007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).