3,3,3-trifluoro-2-(2-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate

C105H118F18O41S6-6 — CID 157127580

About 3,3,3-trifluoro-2-(2-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate

3,3,3-trifluoro-2-(2-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate (PubChem CID 157127580) has the molecular formula C105H118F18O41S6-6 and a molecular weight of 2570.42 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-(2-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate
• PubChem CID: 157127580
• Molecular Formula: C105H118F18O41S6-6
• Molecular Weight: 2570.42 g/mol
• Exact Mass: 2568.52
• IUPAC Name: 3,3,3-trifluoro-2-(2-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate
• SMILES: CCC(Cc1c(C)cc(C)c(O)c1C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.Cc1cc(C)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1O.Cc1cc(C)c(C)c(C(=O)OC2C3CC4C(OC(=O)C42)C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OC2CC3CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C2C3)c1.Cc1cc(C)c(C)c(C(=O)OC2CCCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C2)c1.Cc1cc(C)c(O)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1
• InChI: InChI=1S/C22H23F3O9S.C21H25F3O7S.C20H25F3O7S.C17H23F3O6S.C13H15F3O6S.C12H13F3O6S/c1-8-4-9(2)10(3)11(5-8)19(26)33-17-12-6-13-16(17)21(28)34-18(13)15(12)20(27)32-14(22(23,24)25)7-35(29,30)31;1-10-4-11(2)12(3)14(5-10)19(25)30-17-8-13-6-15(17)16(7-13)20(26)31-18(21(22,23)24)9-32(27,28)29;1-11-7-12(2)13(3)16(8-11)19(25)29-15-6-4-5-14(9-15)18(24)30-17(20(21,22)23)10-31(26,27)28;1-5-12(7-13-9(2)6-10(3)15(21)11(13)4)16(22)26-14(17(18,19)20)8-27(23,24)25;1-6-4-7(2)11(17)8(3)10(6)12(18)22-9(13(14,15)16)5-23(19,20)21;1-6-3-7(2)10(16)8(4-6)11(17)21-9(12(13,14)15)5-22(18,19)20/h4-5,12-18H,6-7H2,1-3H3,(H,29,30,31);4-5,13,15-18H,6-9H2,1-3H3,(H,27,28,29);7-8,14-15,17H,4-6,9-10H2,1-3H3,(H,26,27,28);6,12,14,21H,5,7-8H2,1-4H3,(H,23,24,25);4,9,17H,5H2,1-3H3,(H,19,20,21);3-4,9,16H,5H2,1-2H3,(H,18,19,20)/p-6
• InChIKey: AIRLLBIXBWWEAJ-UHFFFAOYSA-H
• XLogP: 15.01
• TPSA: 666.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 41
• Rotatable Bonds: 33
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2570.42
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(2-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate?

The IUPAC name of 3,3,3-trifluoro-2-(2-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate (CID 157127580) is 3,3,3-trifluoro-2-(2-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 3,3,3-trifluoro-2-(2-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 3,3,3-trifluoro-2-(2-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate is CCC(Cc1c(C)cc(C)c(O)c1C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.Cc1cc(C)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1O.Cc1cc(C)c(C)c(C(=O)OC2C3CC4C(OC(=O)C42)C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OC2CC3CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C2C3)c1.Cc1cc(C)c(C)c(C(=O)OC2CCCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C2)c1.Cc1cc(C)c(O)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.

What is the InChIKey of 3,3,3-trifluoro-2-(2-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate?

The InChIKey is AIRLLBIXBWWEAJ-UHFFFAOYSA-H. The full InChI is InChI=1S/C22H23F3O9S.C21H25F3O7S.C20H25F3O7S.C17H23F3O6S.C13H15F3O6S.C12H13F3O6S/c1-8-4-9(2)10(3)11(5-8)19(26)33-17-12-6-13-16(17)21(28)34-18(13)15(12)20(27)32-14(22(23,24)25)7-35(29,30)31;1-10-4-11(2)12(3)14(5-10)19(25)30-17-8-13-6-15(17)16(7-13)20(26)31-18(21(22,23)24)9-32(27,28)29;1-11-7-12(2)13(3)16(8-11)19(25)29-15-6-4-5-14(9-15)18(24)30-17(20(21,22)23)10-31(26,27)28;1-5-12(7-13-9(2)6-10(3)15(21)11(13)4)16(22)26-14(17(18,19)20)8-27(23,24)25;1-6-4-7(2)11(17)8(3)10(6)12(18)22-9(13(14,15)16)5-23(19,20)21;1-6-3-7(2)10(16)8(4-6)11(17)21-9(12(13,14)15)5-22(18,19)20/h4-5,12-18H,6-7H2,1-3H3,(H,29,30,31);4-5,13,15-18H,6-9H2,1-3H3,(H,27,28,29);7-8,14-15,17H,4-6,9-10H2,1-3H3,(H,26,27,28);6,12,14,21H,5,7-8H2,1-4H3,(H,23,24,25);4,9,17H,5H2,1-3H3,(H,19,20,21);3-4,9,16H,5H2,1-2H3,(H,18,19,20)/p-6.

What are the key properties of 3,3,3-trifluoro-2-(2-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate?

3,3,3-trifluoro-2-(2-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate has a molecular weight of 2570.42 g/mol, XLogP of 15.01, 33 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-(2-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 157127580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).